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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3)transporters (1) Show 4 proteins XML

enzymes (3)transporters (1) Show 4 proteins

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:56 UTC

HMDB ID

HMDB0015308

Secondary Accession Numbers

HMDB15308

Metabolite Identification

Common Name

Idarubicin

Description

Idarubicin, also known as zavedos or IMI30, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Similar to other anthracyclines, it also induces histone eviction from chromatin. Diarrhea, stomach cramps, nausea and vomiting are common among patients treated with idarubicin. It is currently combined with cytosine arabinoside as a first line treatment of acute myeloid leukemia. Idarubicin is a drug which is used for the treatment of acute myeloid leukemia (aml) in adults. this includes french-american-british (fab) classifications m1 through m7. Idarubicin or 4-demethoxydaunorubicin is an anthracycline antileukemic drug. Idarubicin is a very strong basic compound (based on its pKa). It is an analog of daunorubicin, but the absence of a methoxy group increases its fat solubility and cellular uptake. It is distributed under the trade names Zavedos (UK) and Idamycin (USA). It inserts itself into DNA and prevents DNA unwinding by interfering with the enzyme topoisomerase II. It is used for treatment of acute lymphoblastic leukemia and Chronic myelogenous leukemia in blast crisis.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

1177
  Mrv0541 02231215182D          

 36 40  0  0  1  0            999 V2000
    4.9340    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185   -2.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    2.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -0.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1770   -1.6920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1770   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.8367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2339    1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    2.0822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8053    1.6781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7957    0.8532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3763   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9423   -2.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436   -2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221   -0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221   -1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 17  1  1  6  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
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 20  4  1  1  0  0  0
  5 22  1  0  0  0  0
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  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
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 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END

HMDB0015308
     RDKit          3D
Idarubicin
 63 67  0  0  0  0  0  0  0  0999 V2000
   -0.8056    5.7247    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    4.7312   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    5.0881   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5643    1.3804    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5442    1.6826    1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.4074    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.2011   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.6905   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -1.4135   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5315    1.0886   -1.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4590    0.8335   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.0691   -0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5871   -1.1961    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -2.0314    0.0492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5230   -2.9190   -1.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -1.0783   -0.3195 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4732   -0.9652    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.2992    1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3825   -2.2799   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.6662   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7170   -2.1789    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6  7  1  0
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 32 33  1  0
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 34 35  1  0
 35 36  2  0
 26  4  1  0
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 14  7  1  0
 25 17  1  0
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  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
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 33 63  1  0
M  END

1177
  Mrv0541 02231215182D          

 36 40  0  0  1  0            999 V2000
    4.9340    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8185   -2.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    2.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -0.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1770   -1.6920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1770   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5244    2.0822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8053    1.6781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
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 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015308

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

> <INCHI_KEY>
XDXDZDZNSLXDNA-TZNDIEGXSA-N

> <FORMULA>
C26H27NO9

> <MOLECULAR_WEIGHT>
497.4939

> <EXACT_MASS>
497.168581467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.32805126190625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9S)-9-acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.8979982868204401

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.045032329150478

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.545450443693808

> <JCHEM_PKA_STRONGEST_BASIC>
8.950454445515696

> <JCHEM_POLAR_SURFACE_AREA>
176.61

> <JCHEM_REFRACTIVITY>
126.4283

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
idarubicin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015308
     RDKit          3D
Idarubicin
 63 67  0  0  0  0  0  0  0  0999 V2000
   -0.8056    5.7247    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    4.7312   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    5.0881   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    3.2656    0.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1186    3.1071    0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    2.7517    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.3804    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    0.8658    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.6826    1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.4074    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.2011   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.6905   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -1.4135   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    0.6044   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    1.0886   -1.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4590    0.8335   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.0691   -0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5871   -1.1961    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -2.0314    0.0492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5230   -2.9190   -1.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -1.0783   -0.3195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8433   -0.8482   -1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    0.2120    0.4166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8691    1.0397    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    0.8713   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    2.5900   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -2.5347   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -3.2953   -1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -3.1065   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -4.3729   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -4.8578   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -4.0623    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012   -2.7976    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856   -2.3070    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -0.9652    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.2992    1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    6.2114   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    6.5588    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    5.2492    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    2.7879    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    2.7068    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474    3.4461    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    1.6004    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -2.2799   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.6662   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -0.1864   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -1.8132    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -1.0174    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -2.6567    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -3.4147   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   -2.3169   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -1.5081   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -1.5980   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.0453    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    2.0554    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5582    1.0615   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4013    0.6194    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    3.0204   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    2.7704   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -4.9612   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506   -5.8530   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -4.4461    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170   -2.1789    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26  4  1  0
 34 29  1  0
 14  7  1  0
 25 17  1  0
 35 10  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  9 43  1  0
 13 44  1  0
 15 45  1  6
 17 46  1  6
 18 47  1  0
 18 48  1  0
 19 49  1  1
 20 50  1  0
 20 51  1  0
 21 52  1  6
 22 53  1  0
 23 54  1  1
 24 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1177                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       9.210   0.776   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.543   0.807   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.032  -4.495   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.912   3.918   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.902   0.723   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.902  -5.436   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.482  -1.834   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.595   0.776   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.595  -5.489   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.597   5.426   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.192  -0.763   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.797  -3.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.797  -1.554   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.192  -3.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.569  -1.587   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.569  -3.126   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.885   1.562   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.903   3.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.579   3.887   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.236   3.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.219   1.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.902  -0.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.257  -3.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.902  -3.896   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.236  -1.587   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.236  -3.126   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.876   0.838   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.492  -4.501   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.612  -0.763   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.612  -3.950   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.008  -1.554   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.008  -3.158   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.441  -0.697   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.441  -4.016   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.895  -1.521   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.895  -3.192   0.000  0.00  0.00           C+0
CONECT    1   11   17                                                       
CONECT    2   17   21                                                       
CONECT    3   12                                                            
CONECT    4   20                                                            
CONECT    5   22                                                            
CONECT    6   24                                                            
CONECT    7   23                                                            
CONECT    8   29                                                            
CONECT    9   30                                                            
CONECT   10   19                                                            
CONECT   11    1   13   15                                                  
CONECT   12    3   13   14   23                                             
CONECT   13   11   12                                                       
CONECT   14   12   16                                                       
CONECT   15   11   16   22                                                  
CONECT   16   14   15   24                                                  
CONECT   17    1    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   10   18   20                                                  
CONECT   20    4   19   21                                                  
CONECT   21    2   20   27                                                  
CONECT   22    5   15   25                                                  
CONECT   23    7   12   28                                                  
CONECT   24    6   16   26                                                  
CONECT   25   22   26   29                                                  
CONECT   26   24   25   30                                                  
CONECT   27   21                                                            
CONECT   28   23                                                            
CONECT   29    8   25   31                                                  
CONECT   30    9   26   32                                                  
CONECT   31   29   32   33                                                  
CONECT   32   30   31   34                                                  
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   36                                                       
CONECT   36   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0015308
HETATM    1  C1  UNL     1      -0.806   5.725   0.421  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.097   4.731  -0.194  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.981   5.088  -0.954  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.050   3.266   0.101  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.119   3.107   0.989  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.201   2.752   0.716  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.564   1.380   0.272  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.800   0.866   0.712  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.544   1.683   1.510  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.207  -0.407   0.336  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.400  -1.201  -0.486  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.196  -0.691  -0.910  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.363  -1.413  -1.713  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.799   0.604  -0.518  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.531   1.089  -1.026  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.459   0.833  -0.036  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.546   0.069  -0.456  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.587  -1.196   0.327  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.812  -2.031   0.049  1.00  0.00           C  
HETATM   20  N1  UNL     1      -3.523  -2.919  -1.078  1.00  0.00           N  
HETATM   21  C15 UNL     1      -4.956  -1.078  -0.319  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.843  -0.848  -1.691  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.652   0.212   0.417  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.869   1.040   0.654  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.668   0.871  -0.278  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.352   2.590  -1.200  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.828  -2.535  -0.879  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.143  -3.295  -1.617  1.00  0.00           O  
HETATM   29  C20 UNL     1       4.120  -3.106  -0.434  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.508  -4.373  -0.818  1.00  0.00           C  
HETATM   31  C22 UNL     1       5.709  -4.858  -0.382  1.00  0.00           C  
HETATM   32  C23 UNL     1       6.495  -4.062   0.428  1.00  0.00           C  
HETATM   33  C24 UNL     1       6.101  -2.798   0.808  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.886  -2.307   0.367  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.473  -0.965   0.773  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.237  -0.299   1.510  1.00  0.00           O  
HETATM   37  H1  UNL     1      -1.464   6.211  -0.344  1.00  0.00           H  
HETATM   38  H2  UNL     1      -0.238   6.559   0.891  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.479   5.249   1.158  1.00  0.00           H  
HETATM   40  H4  UNL     1      -0.779   2.788   1.852  1.00  0.00           H  
HETATM   41  H5  UNL     1       1.141   2.707   1.832  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.047   3.446   0.454  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.394   1.600   1.941  1.00  0.00           H  
HETATM   44  H8  UNL     1       0.382  -2.280  -2.112  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.756   0.666  -2.006  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.422  -0.186  -1.539  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.713  -1.813   0.033  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.441  -1.017   1.432  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.111  -2.657   0.899  1.00  0.00           H  
HETATM   50  H14 UNL     1      -2.635  -3.415  -0.827  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.266  -2.317  -1.910  1.00  0.00           H  
HETATM   52  H16 UNL     1      -5.926  -1.508  -0.040  1.00  0.00           H  
HETATM   53  H17 UNL     1      -5.158  -1.598  -2.232  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.232  -0.045   1.433  1.00  0.00           H  
HETATM   55  H19 UNL     1      -5.543   2.055   0.959  1.00  0.00           H  
HETATM   56  H20 UNL     1      -6.558   1.061  -0.215  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.401   0.619   1.554  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.278   3.020  -1.621  1.00  0.00           H  
HETATM   59  H23 UNL     1       0.479   2.770  -1.894  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.853  -4.961  -1.457  1.00  0.00           H  
HETATM   61  H25 UNL     1       6.051  -5.853  -0.663  1.00  0.00           H  
HETATM   62  H26 UNL     1       7.461  -4.446   0.782  1.00  0.00           H  
HETATM   63  H27 UNL     1       6.717  -2.179   1.441  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5    6   26
CONECT    5   40
CONECT    6    7   41   42
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   43
CONECT   10   11   11   35
CONECT   11   12   27
CONECT   12   13   14   14
CONECT   13   44
CONECT   14   15
CONECT   15   16   26   45
CONECT   16   17
CONECT   17   18   25   46
CONECT   18   19   47   48
CONECT   19   20   21   49
CONECT   20   50   51
CONECT   21   22   23   52
CONECT   22   53
CONECT   23   24   25   54
CONECT   24   55   56   57
CONECT   26   58   59
CONECT   27   28   28   29
CONECT   29   30   30   34
CONECT   30   31   60
CONECT   31   32   32   61
CONECT   32   33   62
CONECT   33   34   34   63
CONECT   34   35
CONECT   35   36   36
END

HMDB0015308
     RDKit          3D
Idarubicin
 63 67  0  0  0  0  0  0  0  0999 V2000
   -0.8056    5.7247    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    4.7312   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    5.0881   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    3.2656    0.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1186    3.1071    0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    2.7517    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.3804    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    0.8658    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.6826    1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.4074    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.2011   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.6905   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -1.4135   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    0.6044   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    1.0886   -1.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4590    0.8335   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.0691   -0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5871   -1.1961    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -2.0314    0.0492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5230   -2.9190   -1.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -1.0783   -0.3195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8433   -0.8482   -1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    0.2120    0.4166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8691    1.0397    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    0.8713   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    2.5900   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -2.5347   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -3.2953   -1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -3.1065   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -4.3729   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -4.8578   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -4.0623    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012   -2.7976    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856   -2.3070    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -0.9652    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.2992    1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    6.2114   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    6.5588    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    5.2492    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    2.7879    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    2.7068    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474    3.4461    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    1.6004    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -2.2799   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.6662   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -0.1864   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -1.8132    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -1.0174    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -2.6567    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -3.4147   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   -2.3169   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -1.5081   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -1.5980   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.0453    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    2.0554    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5582    1.0615   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4013    0.6194    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    3.0204   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    2.7704   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -4.9612   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506   -5.8530   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -4.4461    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170   -2.1789    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26  4  1  0
 34 29  1  0
 14  7  1  0
 25 17  1  0
 35 10  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  9 43  1  0
 13 44  1  0
 15 45  1  6
 17 46  1  6
 18 47  1  0
 18 48  1  0
 19 49  1  1
 20 50  1  0
 20 51  1  0
 21 52  1  6
 22 53  1  0
 23 54  1  1
 24 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	ChEBI
4-Demethoxydaunomycin	ChEBI
4-Demethoxydaunorubicin	ChEBI
Zavedos	Kegg
(1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranoside	Generator
(1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranoside	Generator
4 Desmethoxydaunorubicin	HMDB
IMI30	HMDB
4-Desmethoxydaunorubicin	HMDB
Hydrochloride, idarubicin	HMDB
4 Demethoxydaunorubicin	HMDB
IMI 30	HMDB
IMI-30	HMDB
Idarubicin hydrochloride	HMDB

Chemical Formula

C₂₆H₂₇NO₉

Average Molecular Weight

497.4939

Monoisotopic Molecular Weight

497.168581467

IUPAC Name

(7S,9S)-9-acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

idarubicin

CAS Registry Number

58957-92-9

SMILES

C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O

InChI Identifier

InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

InChI Key

XDXDZDZNSLXDNA-TZNDIEGXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aralkylamine
N-alkylpiperazine
N-methylpiperazine
1,4-diazinane
Piperazine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-alkylpiperazine (CHEBI:3994 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015308)
Membrane (HMDB: HMDB0015308)

Source

Exogenous

Exogenous (HMDB: HMDB0015308)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.77 g/L	Not Available
LogP	0.2	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.77 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.9	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	8.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	176.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	126.43 m³·mol⁻¹	ChemAxon
Polarizability	50.33 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	213.69	31661259
DarkChem	[M-H]-	205.49	31661259
DeepCCS	[M+H]+	210.738	30932474
DeepCCS	[M-H]-	208.913	30932474
DeepCCS	[M-2H]-	242.429	30932474
DeepCCS	[M+Na]+	216.344	30932474
AllCCS	[M+H]+	215.4	32859911
AllCCS	[M+H-H2O]+	213.5	32859911
AllCCS	[M+NH4]+	217.1	32859911
AllCCS	[M+Na]+	217.6	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	215.4	32859911
AllCCS	[M+HCOO]-	216.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Idarubicin	C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O	4535.8	Standard polar	33892256
Idarubicin	C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O	3946.6	Standard non polar	33892256
Idarubicin	C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O	4394.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Idarubicin,1TMS,isomer #1	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4062.9	Semi standard non polar	33892256
Idarubicin,1TMS,isomer #2	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4081.9	Semi standard non polar	33892256
Idarubicin,1TMS,isomer #3	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4074.2	Semi standard non polar	33892256
Idarubicin,1TMS,isomer #4	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4073.2	Semi standard non polar	33892256
Idarubicin,1TMS,isomer #5	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4012.4	Semi standard non polar	33892256
Idarubicin,1TMS,isomer #6	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4067.9	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #1	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3994.8	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #10	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4025.1	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #11	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	3945.2	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #12	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3999.6	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #13	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	3949.1	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #14	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3990.1	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #15	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3923.2	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #16	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3999.2	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #2	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3993.1	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #3	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4005.0	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #4	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3936.4	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #5	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3985.0	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #6	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4006.3	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #7	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4008.7	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #8	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	3936.9	Semi standard non polar	33892256
Idarubicin,2TMS,isomer #9	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3972.0	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #1	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3949.7	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #10	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3885.8	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #11	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3966.8	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #12	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	3972.8	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #13	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	3895.4	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #14	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3940.3	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #15	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	3888.9	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #16	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3946.7	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #17	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3882.2	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #18	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3963.2	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #19	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	3893.4	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #2	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3956.8	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #20	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3960.5	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #21	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3888.2	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #22	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3977.2	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #23	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3892.9	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #24	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3980.1	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #25	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3960.3	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #3	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3883.9	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #4	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3926.6	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #5	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3946.6	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #6	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3884.5	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #7	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3928.6	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #8	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3882.8	Semi standard non polar	33892256
Idarubicin,3TMS,isomer #9	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3936.7	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #1	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3928.2	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #10	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3868.0	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #11	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3987.9	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #12	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3876.4	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #13	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3989.8	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #14	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3956.2	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #15	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	3860.8	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #16	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3947.5	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #17	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3876.9	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #18	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3987.9	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #19	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3882.7	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #2	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3866.8	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #20	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3990.7	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #21	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3953.8	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #22	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3881.0	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #23	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3985.6	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #24	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3955.7	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #25	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3960.3	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #3	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3914.0	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #4	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3865.6	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #5	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3920.1	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #6	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3862.3	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #7	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3979.5	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #8	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3848.3	Semi standard non polar	33892256
Idarubicin,4TMS,isomer #9	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3930.9	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #1	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3862.0	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #1	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4209.8	Standard non polar	33892256
Idarubicin,5TMS,isomer #1	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	5006.6	Standard polar	33892256
Idarubicin,5TMS,isomer #10	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3974.1	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #10	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4308.2	Standard non polar	33892256
Idarubicin,5TMS,isomer #10	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4737.4	Standard polar	33892256
Idarubicin,5TMS,isomer #11	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3971.3	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #11	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4337.7	Standard non polar	33892256
Idarubicin,5TMS,isomer #11	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4773.7	Standard polar	33892256
Idarubicin,5TMS,isomer #12	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3898.0	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #12	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4287.5	Standard non polar	33892256
Idarubicin,5TMS,isomer #12	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4911.9	Standard polar	33892256
Idarubicin,5TMS,isomer #13	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4010.0	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #13	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4420.0	Standard non polar	33892256
Idarubicin,5TMS,isomer #13	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4820.3	Standard polar	33892256
Idarubicin,5TMS,isomer #14	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3978.5	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #14	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4348.2	Standard non polar	33892256
Idarubicin,5TMS,isomer #14	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4942.8	Standard polar	33892256
Idarubicin,5TMS,isomer #15	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3977.8	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #15	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4384.3	Standard non polar	33892256
Idarubicin,5TMS,isomer #15	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4984.8	Standard polar	33892256
Idarubicin,5TMS,isomer #16	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	3950.1	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #16	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4300.3	Standard non polar	33892256
Idarubicin,5TMS,isomer #16	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](C)O2)C1	4926.0	Standard polar	33892256
Idarubicin,5TMS,isomer #2	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3952.9	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #2	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4380.0	Standard non polar	33892256
Idarubicin,5TMS,isomer #2	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4574.5	Standard polar	33892256
Idarubicin,5TMS,isomer #3	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3874.6	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #3	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4297.7	Standard non polar	33892256
Idarubicin,5TMS,isomer #3	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4683.5	Standard polar	33892256
Idarubicin,5TMS,isomer #4	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4019.8	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #4	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4419.3	Standard non polar	33892256
Idarubicin,5TMS,isomer #4	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4619.6	Standard polar	33892256
Idarubicin,5TMS,isomer #5	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3885.1	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #5	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4344.7	Standard non polar	33892256
Idarubicin,5TMS,isomer #5	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4730.6	Standard polar	33892256
Idarubicin,5TMS,isomer #6	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4021.1	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #6	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4462.2	Standard non polar	33892256
Idarubicin,5TMS,isomer #6	CC(=O)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4667.6	Standard polar	33892256
Idarubicin,5TMS,isomer #7	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3973.7	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #7	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4384.7	Standard non polar	33892256
Idarubicin,5TMS,isomer #7	C=C(O[Si](C)(C)C)[C@]1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4789.9	Standard polar	33892256
Idarubicin,5TMS,isomer #8	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	3877.0	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #8	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4258.2	Standard non polar	33892256
Idarubicin,5TMS,isomer #8	C=C(O[Si](C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4677.5	Standard polar	33892256
Idarubicin,5TMS,isomer #9	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4001.9	Semi standard non polar	33892256
Idarubicin,5TMS,isomer #9	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4382.5	Standard non polar	33892256
Idarubicin,5TMS,isomer #9	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O2)C1	4611.9	Standard polar	33892256
Idarubicin,1TBDMS,isomer #1	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4278.1	Semi standard non polar	33892256
Idarubicin,1TBDMS,isomer #2	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4291.1	Semi standard non polar	33892256
Idarubicin,1TBDMS,isomer #3	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4289.0	Semi standard non polar	33892256
Idarubicin,1TBDMS,isomer #4	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4287.0	Semi standard non polar	33892256
Idarubicin,1TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4232.8	Semi standard non polar	33892256
Idarubicin,1TBDMS,isomer #6	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4296.4	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #1	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4410.9	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #10	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4409.5	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #11	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4360.3	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #12	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4413.8	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #13	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4378.0	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #14	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4416.9	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #15	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4365.0	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #16	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4467.4	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #2	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4398.2	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #3	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4398.8	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4378.9	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #5	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4405.3	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #6	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4416.0	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #7	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4415.9	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4369.9	Semi standard non polar	33892256
Idarubicin,2TBDMS,isomer #9	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4420.8	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #1	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4529.2	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #10	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4479.4	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #11	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4625.2	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #12	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4529.6	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #13	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4485.5	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #14	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4547.9	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #15	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4479.1	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #16	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4540.7	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #17	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4480.0	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #18	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4632.8	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #19	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1	4439.1	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #2	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4528.0	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #20	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4511.4	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #21	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4453.5	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #22	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4638.5	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #23	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4468.5	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #24	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4641.6	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #25	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O2)C1	4610.8	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4511.3	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #4	CC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4538.9	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #5	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4489.7	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4477.1	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #7	CC(=O)[C@]1(O)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4505.3	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4463.8	Semi standard non polar	33892256
Idarubicin,3TBDMS,isomer #9	CC(=O)[C@]1(O)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2[C@@H](O[C@H]2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O2)C1	4497.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9001300000-2de3fa2c7773861d551e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicin GC-MS (2 TMS) - 70eV, Positive	splash10-004i-9201235000-1667e96cf86211584cde	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idarubicin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Idarubicin , positive-QTOF	splash10-000x-0393000000-ddc13e189dad3ac7e41a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Idarubicin 35V, Positive-QTOF	splash10-000x-1593000000-69c216582ee995c4994a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Idarubicin 35V, Negative-QTOF	splash10-0002-0009200000-bc576e831293830ef01e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 10V, Positive-QTOF	splash10-0fsj-0007900000-f98135a681be27de52fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 20V, Positive-QTOF	splash10-0uxr-0329100000-be91546e966302a56139	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 40V, Positive-QTOF	splash10-0udi-9257000000-7462490f63ce54df520d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 10V, Negative-QTOF	splash10-0002-1104900000-b9f2288cd69935e73d74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 20V, Negative-QTOF	splash10-016s-2109400000-e516d0132a62935de379	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 40V, Negative-QTOF	splash10-014i-3119000000-f69c0c8721bcd3c2b66e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 10V, Positive-QTOF	splash10-001i-0008900000-85b3a0d465f7ec214bae	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 20V, Positive-QTOF	splash10-001r-0409600000-cd3feeae87163d339d81	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 40V, Positive-QTOF	splash10-08gr-9632700000-6a3e9d575e1fa19c841d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 10V, Negative-QTOF	splash10-0002-0004900000-d3fce72bd7a4bc261905	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 20V, Negative-QTOF	splash10-0a4i-0009000000-fd6d8e90c9f112c7cdd1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idarubicin 40V, Negative-QTOF	splash10-00ls-1009100000-00fb149725f785725656	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01177	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01177	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01177

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

39117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Idarubicin

METLIN ID

Not Available

PubChem Compound

42890

PDB ID

Not Available

ChEBI ID

42068

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. DNA topoisomerase 2-alpha

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Control of topological states of DNA by transient breakage and subsequent rejoining of DNA strands. Topoisomerase II makes double-strand breaks
Gene Name:: TOP2A
Uniprot ID:: P11388
Molecular weight:: 174383.9

References

Willmore E, Errington F, Tilby MJ, Austin CA: Formation and longevity of idarubicin-induced DNA topoisomerase II cleavable complexes in K562 human leukaemia cells. Biochem Pharmacol. 2002 May 15;63(10):1807-15. [PubMed:12034365 ]
Zhou R, Wang Y, Gruber A, Larsson R, Castanos-Velez E, Liliemark E: Topoisomerase II-mediated alterations of K562 drug resistant sublines. Med Oncol. 1999 Sep;16(3):191-8. [PubMed:10523799 ]
De Renzo A, Santoro LF, Notaro R, Pane F, Buonaiuto MR, Luciano L, Rotoli B: Acute promyelocytic leukemia after treatment for non-Hodgkin's lymphoma with drugs targeting topoisomerase II. Am J Hematol. 1999 Apr;60(4):300-4. [PubMed:10203104 ]
Gonzalez-Cid M, Fundia AF, Cuello MT, Larripa I: Correlation between chromosome damage and apoptosis induced by fludarabine and idarubicin in normal human lymphocytes. Toxicology. 2002 Feb 28;171(2-3):215-22. [PubMed:11836027 ]
Bigioni M, Zunino F, Capranico G: Base mutation analysis of topoisomerase II-idarubicin-DNA ternary complex formation. Evidence for enzyme subunit cooperativity in DNA cleavage. Nucleic Acids Res. 1994 Jun 25;22(12):2274-81. [PubMed:8036155 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Transporters

Enzyme Details

1. Multidrug resistance-associated protein 1

General function:: Involved in ATP binding
Specific function:: Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:: ABCC1
Uniprot ID:: P33527
Molecular weight:: 171589.5

References

Heijn M, Hooijberg JH, Scheffer GL, Szabo G, Westerhoff HV, Lankelma J: Anthracyclines modulate multidrug resistance protein (MRP) mediated organic anion transport. Biochim Biophys Acta. 1997 May 22;1326(1):12-22. [PubMed:9188796 ]

Showing metabocard for Idarubicin (HMDB0015308)

MOL for HMDB0015308 (Idarubicin)

3D MOL for HMDB0015308 (Idarubicin)

3D SDF for HMDB0015308 (Idarubicin)

3D-SDF for HMDB0015308 (Idarubicin)

PDB for HMDB0015308 (Idarubicin)

3D PDB for HMDB0015308 (Idarubicin)

SMILES for HMDB0015308 (Idarubicin)

INCHI for HMDB0015308 (Idarubicin)

Structure for HMDB0015308 (Idarubicin)

3D Structure for HMDB0015308 (Idarubicin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

Transporters

References