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Showing metabocard for Vinfosiltine (HMDB0259816)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:44:47 UTC
Update Date2021-09-26 23:17:37 UTC
HMDB IDHMDB0259816
Secondary Accession NumbersNone
Metabolite Identification
Common NameVinfosiltine
DescriptionN-[1-(diethoxyphosphoryl)-2-methylpropyl]-12-ethyl-4-[17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,13-tetraene-10-carboximidic acid belongs to the class of organic compounds known as vinca alkaloids. These are alkaloids with a dimeric chemical structure composed of an indole nucleus (catharanthine), and a dihydroindole nucleus (vindoline), joined together. Based on a literature review very few articles have been published on N-[1-(diethoxyphosphoryl)-2-methylpropyl]-12-ethyl-4-[17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,13-tetraene-10-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vinfosiltine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vinfosiltine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259816 (Vinfosiltine)


  Mrv1652309122100452D          

 67 75  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0259816 (Vinfosiltine)

HMDB0259816
     RDKit          3D
Vinfosiltine
139147  0  0  0  0  0  0  0  0999 V2000
   -9.5006    4.3020    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433    3.6178    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8986    2.4813    1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212    1.8455    0.3105 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7397    3.0085   -0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211    1.1360   -1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3513    0.3403   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8885   -0.2992   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.6311    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -0.0060    0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498   -1.3977    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6272   -2.0961   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1946    1.4701   -3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0628    1.2404    2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1783    2.4186    2.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0259816 (Vinfosiltine)


  Mrv1652309122100452D          

 67 75  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0259816

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(=O)(OCC)C(NC(=O)C1(O)C2N(C)C3=CC(OC)=C(C=C3C22CCN3CC=CC(CC)(C23)C1O)C1(CC2CN(CC(O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C51H72N5O10P/c1-10-47(60)27-32-28-50(46(59)64-9,40-34(19-23-55(29-32)30-47)33-17-14-15-18-37(33)52-40)36-25-35-38(26-39(36)63-8)54(7)43-49(35)21-24-56-22-16-20-48(11-2,42(49)56)44(57)51(43,61)45(58)53-41(31(5)6)67(62,65-12-3)66-13-4/h14-18,20,25-26,31-32,41-44,52,57,60-61H,10-13,19,21-24,27-30H2,1-9H3,(H,53,58)

> <INCHI_KEY>
BOELCLFVOBIXIF-UHFFFAOYSA-N

> <FORMULA>
C51H72N5O10P

> <MOLECULAR_WEIGHT>
946.136

> <EXACT_MASS>
945.501680536

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
103.20976407483866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 13-(10-{[1-(diethoxyphosphoryl)-2-methylpropyl]carbamoyl}-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.769259393333336

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.1468737282246

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.198392806858596

> <JCHEM_PKA_STRONGEST_BASIC>
8.676048021900161

> <JCHEM_POLAR_SURFACE_AREA>
186.35999999999999

> <JCHEM_REFRACTIVITY>
257.89150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 13-(10-{[1-(diethoxyphosphoryl)-2-methylpropyl]carbamoyl}-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259816 (Vinfosiltine)

HMDB0259816
     RDKit          3D
Vinfosiltine
139147  0  0  0  0  0  0  0  0999 V2000
   -9.5006    4.3020    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433    3.6178    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8986    2.4813    1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212    1.8455    0.3105 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7397    3.0085   -0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211    1.1360   -1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3513    0.3403   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8885   -0.2992   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.6311    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -0.0060    0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498   -1.3977    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -2.1002    0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -2.0961   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -3.4637   -0.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -1.5306   -1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -0.8755   -2.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.7005   -2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -1.1965   -4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -1.0791   -4.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    0.7295   -2.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946    1.4701   -3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.9695   -3.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -0.1775   -2.6176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -1.4079   -2.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -2.4573   -1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -1.5555   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -1.3532   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -0.5696    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -0.6438    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    0.2930    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    1.1468    2.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    2.3620    2.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    0.7585    3.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    1.5986    4.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    0.9747   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    1.6889   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890    2.3372    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462    1.4472    0.5124 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    1.7027    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120    0.9295    2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -0.2843    1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -0.5400    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402   -1.7933    0.7959 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -2.3323    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790   -3.5534    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513   -3.8934    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485   -2.9823    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   -1.7648    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029   -1.4110    1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108    1.6476   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562    1.3221   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2288    0.2514   -2.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225    2.4704   -2.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    2.7971   -3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467    0.9128   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -1.5516    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -1.6819    3.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -2.6077    4.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -2.3681    2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -2.2646    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -2.9436    0.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -4.2593    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -1.9330   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -0.4342   -1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628    1.2404    2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.1647    3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    2.4186    2.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2152    4.9409    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9981    4.9383    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2625    3.5833    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6945    3.2886   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5118    4.3591    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1384    0.9425   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757   -0.4673   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5461    0.2763   -2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0077   -0.3433   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5352   -1.3466   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3652   -0.1508    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    0.5754   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952   -3.6537   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -2.4789   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156   -1.3315   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217   -2.2227   -4.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -0.6068   -4.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.0544   -4.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.7741   -4.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -1.4761   -5.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168    1.0659   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    2.5341   -3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.0892   -4.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    1.8095   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.4042   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -1.7605   -3.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -3.1019   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -3.1954   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.1187   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.7937    5.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    2.5544    4.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    1.0349    5.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.1082   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    1.6350   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    2.5580   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    3.2545   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    2.7189    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    1.2423    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    2.7493    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679    0.6687    3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.6343    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -2.3128    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -4.2827    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -4.8733    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1384   -3.1841    2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539   -1.0434    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811    2.7252   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    1.0970   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    0.1835   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    2.1389   -3.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    3.3512   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    3.6699   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339    1.9525   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985    3.1582   -4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138   -0.1509   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    0.9423   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -3.5924    3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -2.7897    4.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -2.3512    4.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -3.0899    2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8012    3.3145    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0259816 (Vinfosiltine)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      13.706  -2.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.399  -3.594   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.040  -2.869   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.896  -1.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.289  -2.054   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.704  -1.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.195  -2.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.445  -3.586   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.789  -5.087   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.065  -6.008   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.664  -5.848   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.918  -4.799   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.468  -3.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.494  -4.369   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.467  -5.878   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.170  -7.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.713  -7.887   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.553  -6.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.850  -5.364   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.307  -4.865   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.911  -3.449   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.798  -0.718   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.889   0.370   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.492   1.858   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.004   2.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.914   1.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.311  -0.318   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.543   1.871   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.511   0.673   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.671  -0.618   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -0.138  -0.200   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.105   1.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.091   2.291   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.529   1.740   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.772   0.220   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.576  -0.751   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.849   3.812   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.590   4.362   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.785   3.392   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       3.307   3.631   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       4.007   5.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.090   5.819   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.101   6.980   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      -1.422   6.114   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.921   7.571   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.910   8.732   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.410  10.188   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.602   8.436   0.000  0.00  0.00           C+0
HETATM   49  P   UNK     0      -3.433   7.866   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0      -3.137   9.377   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.944   8.162   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.444   9.618   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.955   9.914   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.728   6.355   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.185   5.855   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.346   6.866   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.518   5.591   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.044   4.782   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.287   3.261   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.725   2.711   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       7.376  -0.030   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       8.466   1.057   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.782  -1.594   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.740  -0.461   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.546  -2.512   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       1.132  -1.901   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      11.949  -1.625   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14   67                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   22   63                                             
CONECT    8    7    9   21                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    5                                                       
CONECT   14   12    3                                                       
CONECT   15    9   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20    8                                                       
CONECT   22    7   23   27                                                  
CONECT   23   22   24   61                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29   32   39                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   28   33                                                  
CONECT   33   32   34   37   59                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   33   38   58                                                  
CONECT   38   37   39   42   57                                             
CONECT   39   38   28   40                                                  
CONECT   40   39   25   41                                                  
CONECT   41   40                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   45   50   51   54                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   49   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   38                                                            
CONECT   58   37                                                            
CONECT   59   33   60                                                       
CONECT   60   59                                                            
CONECT   61   23   62                                                       
CONECT   62   61                                                            
CONECT   63    7   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
CONECT   67    3                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  150    0
END
Download

3D PDB for HMDB0259816 (Vinfosiltine)

COMPND    HMDB0259816
HETATM    1  C1  UNL     1      -9.501   4.302   1.169  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.343   3.618   0.504  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.899   2.481   1.169  1.00  0.00           O  
HETATM    4  P1  UNL     1      -6.621   1.846   0.311  1.00  0.00           P  
HETATM    5  O2  UNL     1      -5.740   3.009  -0.129  1.00  0.00           O  
HETATM    6  O3  UNL     1      -7.221   1.136  -1.096  1.00  0.00           O  
HETATM    7  C3  UNL     1      -8.351   0.340  -0.811  1.00  0.00           C  
HETATM    8  C4  UNL     1      -8.888  -0.299  -2.066  1.00  0.00           C  
HETATM    9  C5  UNL     1      -5.670   0.631   1.251  1.00  0.00           C  
HETATM   10  N1  UNL     1      -4.671  -0.006   0.434  1.00  0.00           N  
HETATM   11  C6  UNL     1      -4.650  -1.398   0.264  1.00  0.00           C  
HETATM   12  O4  UNL     1      -5.509  -2.100   0.833  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.627  -2.096  -0.582  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.929  -3.464  -0.488  1.00  0.00           O  
HETATM   15  C8  UNL     1      -3.900  -1.531  -1.966  1.00  0.00           C  
HETATM   16  O6  UNL     1      -5.109  -0.875  -2.076  1.00  0.00           O  
HETATM   17  C9  UNL     1      -2.861  -0.700  -2.607  1.00  0.00           C  
HETATM   18  C10 UNL     1      -2.689  -1.197  -4.017  1.00  0.00           C  
HETATM   19  C11 UNL     1      -4.007  -1.079  -4.819  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.229   0.729  -2.891  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.195   1.470  -3.222  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.754   0.970  -3.319  1.00  0.00           C  
HETATM   23  N2  UNL     1      -0.522  -0.177  -2.618  1.00  0.00           N  
HETATM   24  C15 UNL     1      -0.030  -1.408  -2.934  1.00  0.00           C  
HETATM   25  C16 UNL     1      -0.605  -2.457  -1.978  1.00  0.00           C  
HETATM   26  C17 UNL     1      -1.195  -1.556  -0.979  1.00  0.00           C  
HETATM   27  C18 UNL     1      -0.113  -1.353  -0.006  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.010  -0.570   0.089  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.893  -0.644   1.115  1.00  0.00           C  
HETATM   30  C21 UNL     1       3.111   0.293   1.211  1.00  0.00           C  
HETATM   31  C22 UNL     1       2.759   1.147   2.316  1.00  0.00           C  
HETATM   32  O7  UNL     1       2.493   2.362   2.119  1.00  0.00           O  
HETATM   33  O8  UNL     1       2.678   0.759   3.628  1.00  0.00           O  
HETATM   34  C23 UNL     1       2.334   1.599   4.696  1.00  0.00           C  
HETATM   35  C24 UNL     1       3.172   0.975  -0.125  1.00  0.00           C  
HETATM   36  C25 UNL     1       4.359   1.689  -0.590  1.00  0.00           C  
HETATM   37  C26 UNL     1       5.289   2.337   0.340  1.00  0.00           C  
HETATM   38  N3  UNL     1       6.446   1.447   0.512  1.00  0.00           N  
HETATM   39  C27 UNL     1       6.947   1.703   1.836  1.00  0.00           C  
HETATM   40  C28 UNL     1       5.912   0.930   2.709  1.00  0.00           C  
HETATM   41  C29 UNL     1       5.485  -0.284   1.967  1.00  0.00           C  
HETATM   42  C30 UNL     1       4.331  -0.540   1.337  1.00  0.00           C  
HETATM   43  N4  UNL     1       4.440  -1.793   0.796  1.00  0.00           N  
HETATM   44  C31 UNL     1       5.620  -2.332   1.064  1.00  0.00           C  
HETATM   45  C32 UNL     1       6.179  -3.553   0.739  1.00  0.00           C  
HETATM   46  C33 UNL     1       7.451  -3.893   1.142  1.00  0.00           C  
HETATM   47  C34 UNL     1       8.148  -2.982   1.879  1.00  0.00           C  
HETATM   48  C35 UNL     1       7.580  -1.765   2.199  1.00  0.00           C  
HETATM   49  C36 UNL     1       6.303  -1.411   1.799  1.00  0.00           C  
HETATM   50  C37 UNL     1       7.311   1.648  -0.582  1.00  0.00           C  
HETATM   51  C38 UNL     1       6.556   1.322  -1.846  1.00  0.00           C  
HETATM   52  O9  UNL     1       7.229   0.251  -2.442  1.00  0.00           O  
HETATM   53  C39 UNL     1       6.622   2.470  -2.828  1.00  0.00           C  
HETATM   54  C40 UNL     1       8.052   2.797  -3.217  1.00  0.00           C  
HETATM   55  C41 UNL     1       5.147   0.913  -1.643  1.00  0.00           C  
HETATM   56  C42 UNL     1       1.667  -1.552   2.128  1.00  0.00           C  
HETATM   57  O10 UNL     1       2.536  -1.682   3.202  1.00  0.00           O  
HETATM   58  C43 UNL     1       2.322  -2.608   4.249  1.00  0.00           C  
HETATM   59  C44 UNL     1       0.531  -2.368   2.069  1.00  0.00           C  
HETATM   60  C45 UNL     1      -0.364  -2.265   0.994  1.00  0.00           C  
HETATM   61  N5  UNL     1      -1.618  -2.944   0.688  1.00  0.00           N  
HETATM   62  C46 UNL     1      -1.944  -4.259   1.120  1.00  0.00           C  
HETATM   63  C47 UNL     1      -2.265  -1.933  -0.076  1.00  0.00           C  
HETATM   64  C48 UNL     1      -1.657  -0.434  -1.784  1.00  0.00           C  
HETATM   65  C49 UNL     1      -5.063   1.240   2.497  1.00  0.00           C  
HETATM   66  C50 UNL     1      -4.287   0.165   3.224  1.00  0.00           C  
HETATM   67  C51 UNL     1      -4.178   2.419   2.209  1.00  0.00           C  
HETATM   68  H1  UNL     1      -9.215   4.941   2.017  1.00  0.00           H  
HETATM   69  H2  UNL     1      -9.998   4.938   0.378  1.00  0.00           H  
HETATM   70  H3  UNL     1     -10.262   3.583   1.503  1.00  0.00           H  
HETATM   71  H4  UNL     1      -8.694   3.289  -0.506  1.00  0.00           H  
HETATM   72  H5  UNL     1      -7.512   4.359   0.351  1.00  0.00           H  
HETATM   73  H6  UNL     1      -9.138   0.942  -0.299  1.00  0.00           H  
HETATM   74  H7  UNL     1      -8.076  -0.467  -0.105  1.00  0.00           H  
HETATM   75  H8  UNL     1      -8.546   0.276  -2.965  1.00  0.00           H  
HETATM   76  H9  UNL     1     -10.008  -0.343  -2.077  1.00  0.00           H  
HETATM   77  H10 UNL     1      -8.535  -1.347  -2.102  1.00  0.00           H  
HETATM   78  H11 UNL     1      -6.365  -0.151   1.612  1.00  0.00           H  
HETATM   79  H12 UNL     1      -3.951   0.575  -0.042  1.00  0.00           H  
HETATM   80  H13 UNL     1      -4.895  -3.654  -0.584  1.00  0.00           H  
HETATM   81  H14 UNL     1      -4.048  -2.479  -2.570  1.00  0.00           H  
HETATM   82  H15 UNL     1      -5.816  -1.331  -1.517  1.00  0.00           H  
HETATM   83  H16 UNL     1      -2.422  -2.223  -4.175  1.00  0.00           H  
HETATM   84  H17 UNL     1      -1.995  -0.607  -4.651  1.00  0.00           H  
HETATM   85  H18 UNL     1      -4.324  -0.054  -4.956  1.00  0.00           H  
HETATM   86  H19 UNL     1      -4.770  -1.774  -4.428  1.00  0.00           H  
HETATM   87  H20 UNL     1      -3.789  -1.476  -5.837  1.00  0.00           H  
HETATM   88  H21 UNL     1      -4.217   1.066  -2.823  1.00  0.00           H  
HETATM   89  H22 UNL     1      -2.400   2.534  -3.443  1.00  0.00           H  
HETATM   90  H23 UNL     1      -0.358   1.089  -4.350  1.00  0.00           H  
HETATM   91  H24 UNL     1      -0.202   1.809  -2.773  1.00  0.00           H  
HETATM   92  H25 UNL     1       1.078  -1.404  -2.669  1.00  0.00           H  
HETATM   93  H26 UNL     1      -0.018  -1.760  -3.977  1.00  0.00           H  
HETATM   94  H27 UNL     1       0.230  -3.102  -1.550  1.00  0.00           H  
HETATM   95  H28 UNL     1      -1.262  -3.195  -2.427  1.00  0.00           H  
HETATM   96  H29 UNL     1       1.110   0.119  -0.738  1.00  0.00           H  
HETATM   97  H30 UNL     1       3.193   1.794   5.382  1.00  0.00           H  
HETATM   98  H31 UNL     1       1.909   2.554   4.395  1.00  0.00           H  
HETATM   99  H32 UNL     1       1.581   1.035   5.310  1.00  0.00           H  
HETATM  100  H33 UNL     1       3.042   0.108  -0.855  1.00  0.00           H  
HETATM  101  H34 UNL     1       2.253   1.635  -0.139  1.00  0.00           H  
HETATM  102  H35 UNL     1       3.955   2.558  -1.230  1.00  0.00           H  
HETATM  103  H36 UNL     1       5.751   3.254  -0.159  1.00  0.00           H  
HETATM  104  H37 UNL     1       4.942   2.719   1.283  1.00  0.00           H  
HETATM  105  H38 UNL     1       7.949   1.242   1.955  1.00  0.00           H  
HETATM  106  H39 UNL     1       6.973   2.749   2.135  1.00  0.00           H  
HETATM  107  H40 UNL     1       6.468   0.669   3.629  1.00  0.00           H  
HETATM  108  H41 UNL     1       5.143   1.634   2.958  1.00  0.00           H  
HETATM  109  H42 UNL     1       3.716  -2.313   0.230  1.00  0.00           H  
HETATM  110  H43 UNL     1       5.635  -4.283   0.155  1.00  0.00           H  
HETATM  111  H44 UNL     1       7.870  -4.873   0.868  1.00  0.00           H  
HETATM  112  H45 UNL     1       9.138  -3.184   2.223  1.00  0.00           H  
HETATM  113  H46 UNL     1       8.154  -1.043   2.793  1.00  0.00           H  
HETATM  114  H47 UNL     1       7.581   2.725  -0.628  1.00  0.00           H  
HETATM  115  H48 UNL     1       8.271   1.097  -0.490  1.00  0.00           H  
HETATM  116  H49 UNL     1       8.168   0.184  -2.156  1.00  0.00           H  
HETATM  117  H50 UNL     1       6.139   2.139  -3.796  1.00  0.00           H  
HETATM  118  H51 UNL     1       6.057   3.351  -2.521  1.00  0.00           H  
HETATM  119  H52 UNL     1       8.339   3.670  -2.588  1.00  0.00           H  
HETATM  120  H53 UNL     1       8.734   1.953  -3.127  1.00  0.00           H  
HETATM  121  H54 UNL     1       8.099   3.158  -4.274  1.00  0.00           H  
HETATM  122  H55 UNL     1       5.114  -0.151  -1.336  1.00  0.00           H  
HETATM  123  H56 UNL     1       4.637   0.942  -2.636  1.00  0.00           H  
HETATM  124  H57 UNL     1       2.099  -3.592   3.749  1.00  0.00           H  
HETATM  125  H58 UNL     1       3.261  -2.790   4.810  1.00  0.00           H  
HETATM  126  H59 UNL     1       1.473  -2.351   4.888  1.00  0.00           H  
HETATM  127  H60 UNL     1       0.338  -3.090   2.858  1.00  0.00           H  
HETATM  128  H61 UNL     1      -2.831  -4.294   1.804  1.00  0.00           H  
HETATM  129  H62 UNL     1      -2.143  -4.909   0.240  1.00  0.00           H  
HETATM  130  H63 UNL     1      -1.119  -4.718   1.680  1.00  0.00           H  
HETATM  131  H64 UNL     1      -2.346  -1.059   0.658  1.00  0.00           H  
HETATM  132  H65 UNL     1      -1.744   0.441  -1.088  1.00  0.00           H  
HETATM  133  H66 UNL     1      -5.857   1.588   3.195  1.00  0.00           H  
HETATM  134  H67 UNL     1      -3.828   0.582   4.161  1.00  0.00           H  
HETATM  135  H68 UNL     1      -5.010  -0.616   3.603  1.00  0.00           H  
HETATM  136  H69 UNL     1      -3.562  -0.368   2.596  1.00  0.00           H  
HETATM  137  H70 UNL     1      -3.655   2.655   3.182  1.00  0.00           H  
HETATM  138  H71 UNL     1      -3.398   2.243   1.470  1.00  0.00           H  
HETATM  139  H72 UNL     1      -4.801   3.314   1.991  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4
CONECT    4    5    5    6    9
CONECT    6    7
CONECT    7    8   73   74
CONECT    8   75   76   77
CONECT    9   10   65   78
CONECT   10   11   79
CONECT   11   12   12   13
CONECT   13   14   15   63
CONECT   14   80
CONECT   15   16   17   81
CONECT   16   82
CONECT   17   18   20   64
CONECT   18   19   83   84
CONECT   19   85   86   87
CONECT   20   21   21   88
CONECT   21   22   89
CONECT   22   23   90   91
CONECT   23   24   64
CONECT   24   25   92   93
CONECT   25   26   94   95
CONECT   26   27   63   64
CONECT   27   28   28   60
CONECT   28   29   96
CONECT   29   30   56   56
CONECT   30   31   35   42
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   97   98   99
CONECT   35   36  100  101
CONECT   36   37   55  102
CONECT   37   38  103  104
CONECT   38   39   50
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42   42   49
CONECT   42   43
CONECT   43   44  109
CONECT   44   45   45   49
CONECT   45   46  110
CONECT   46   47   47  111
CONECT   47   48  112
CONECT   48   49   49  113
CONECT   50   51  114  115
CONECT   51   52   53   55
CONECT   52  116
CONECT   53   54  117  118
CONECT   54  119  120  121
CONECT   55  122  123
CONECT   56   57   59
CONECT   57   58
CONECT   58  124  125  126
CONECT   59   60   60  127
CONECT   60   61
CONECT   61   62   63
CONECT   62  128  129  130
CONECT   63  131
CONECT   64  132
CONECT   65   66   67  133
CONECT   66  134  135  136
CONECT   67  137  138  139
END
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SMILES for HMDB0259816 (Vinfosiltine)

CCOP(=O)(OCC)C(NC(=O)C1(O)C2N(C)C3=CC(OC)=C(C=C3C22CCN3CC=CC(CC)(C23)C1O)C1(CC2CN(CC(O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC)C(C)C
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INCHI for HMDB0259816 (Vinfosiltine)

InChI=1S/C51H72N5O10P/c1-10-47(60)27-32-28-50(46(59)64-9,40-34(19-23-55(29-32)30-47)33-17-14-15-18-37(33)52-40)36-25-35-38(26-39(36)63-8)54(7)43-49(35)21-24-56-22-16-20-48(11-2,42(49)56)44(57)51(43,61)45(58)53-41(31(5)6)67(62,65-12-3)66-13-4/h14-18,20,25-26,31-32,41-44,52,57,60-61H,10-13,19,21-24,27-30H2,1-9H3,(H,53,58)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-[1-(Diethoxyphosphoryl)-2-methylpropyl]-12-ethyl-4-[17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0,.0,]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0,.0,.0,]nonadeca-2,4,6,13-tetraene-10-carboximidateGenerator
Chemical FormulaC51H72N5O10P
Average Molecular Weight946.136
Monoisotopic Molecular Weight945.501680536
IUPAC Namemethyl 13-(10-{[1-(diethoxyphosphoryl)-2-methylpropyl]carbamoyl}-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Traditional Namemethyl 13-(10-{[1-(diethoxyphosphoryl)-2-methylpropyl]carbamoyl}-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
CAS Registry NumberNot Available
SMILES
CCOP(=O)(OCC)C(NC(=O)C1(O)C2N(C)C3=CC(OC)=C(C=C3C22CCN3CC=CC(CC)(C23)C1O)C1(CC2CN(CC(O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC)C(C)C
InChI Identifier
InChI=1S/C51H72N5O10P/c1-10-47(60)27-32-28-50(46(59)64-9,40-34(19-23-55(29-32)30-47)33-17-14-15-18-37(33)52-40)36-25-35-38(26-39(36)63-8)54(7)43-49(35)21-24-56-22-16-20-48(11-2,42(49)56)44(57)51(43,61)45(58)53-41(31(5)6)67(62,65-12-3)66-13-4/h14-18,20,25-26,31-32,41-44,52,57,60-61H,10-13,19,21-24,27-30H2,1-9H3,(H,53,58)
InChI KeyBOELCLFVOBIXIF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinca alkaloids. These are alkaloids with a dimeric chemical structure composed of an indole nucleus (catharanthine), and a dihydroindole nucleus (vindoline), joined together.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassVinca alkaloids
Sub ClassNot Available
Direct ParentVinca alkaloids
Alternative Parents
Substituents
  • Vinca alkaloid skeleton
  • Quinoline-6-carboxamide
  • Carbazole
  • 3-alkylindole
  • Indole or derivatives
  • Indole
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Anisole
  • Dialkyl alkylphosphonate
  • Aralkylamine
  • Phosphonic acid diester
  • Alkyl aryl ether
  • Benzenoid
  • N-alkylpyrrolidine
  • Piperidine
  • Phosphonic acid ester
  • Heteroaromatic compound
  • Methyl ester
  • Tertiary alcohol
  • Pyrrolidine
  • Pyrrole
  • Organophosphonic acid derivative
  • Cyclic alcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxamide group
  • Amino acid or derivatives
  • 1,2-aminoalcohol
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.57ALOGPS
logP4.77ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.2ChemAxon
pKa (Strongest Basic)8.68ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area186.36 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity257.89 m³·mol⁻¹ChemAxon
Polarizability103.21 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+310.69132859911
AllCCS[M+H-H2O]+310.35132859911
AllCCS[M+Na]+311.06832859911
AllCCS[M+NH4]+310.98732859911
AllCCS[M-H]-236.70832859911
AllCCS[M+Na-2H]-242.95132859911
AllCCS[M+HCOO]-249.79732859911
DeepCCS[M-2H]-329.55930932474
DeepCCS[M+Na]+303.5830932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID106471
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119181
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]