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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:22 UTC

Update Date

2022-03-07 02:52:20 UTC

HMDB ID

HMDB0029904

Secondary Accession Numbers

HMDB29904

Metabolite Identification

Common Name

Kanzonol T

Description

Kanzonol T belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Based on a literature review very few articles have been published on Kanzonol T.

Structure

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


  Mrv0541 02241209162D          

 32 35  0  0  0  0            999 V2000
    3.2162    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    0.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -1.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0029904
     RDKit          3D
Kanzonol T
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.1210    0.4868   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    0.3164   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    0.6673   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    1.2944   -0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -1.0110   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.6626    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -0.9047    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    0.0507    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    0.3173    2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.8056    2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    0.5800    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.2786    2.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.0900    2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    0.1637    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.0072    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.6040    1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -0.7460    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0513   -0.2746    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    0.3471   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.4856   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    1.1047   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    0.8278   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678    0.6998   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884    0.0410   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0562    1.0519   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933   -1.1621   -1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770   -0.4071    0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -0.5826    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -1.4447   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.3585    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -1.0985    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -2.0199   -0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912    1.3041    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    0.8953   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341   -0.4262    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954    1.4143   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.2784   -3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    1.0210   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    2.1746   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.7401   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -0.9088   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556   -2.6567   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -1.7742    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.1872    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.5502    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    1.6716    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -0.9860    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -1.2434    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    1.4534   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    1.3253   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4442    1.0842   -2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7664    1.1053   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180    0.8338    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503    2.0309   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825   -1.0322   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6094   -1.3588   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326   -2.0272   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -2.5845   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  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
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31  7  1  0
 30 11  1  0
 20 15  1  0
 27 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 32 58  1  0
M  END


  Mrv0541 02241209162D          

 32 35  0  0  0  0            999 V2000
    3.2162    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    0.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -1.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029904

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C3OC(C)(C)C=CC3=C2O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O7/c1-24(2,30)9-7-14-17(26)11-19-20(22(14)28)23(29)16(12-31-19)13-5-6-18-15(21(13)27)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3

> <INCHI_KEY>
SBSQRDFJISUOGV-UHFFFAOYSA-N

> <FORMULA>
C25H26O7

> <MOLECULAR_WEIGHT>
438.4697

> <EXACT_MASS>
438.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.27092701165715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-6-(3-hydroxy-3-methylbutyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.640527587333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486934250918019

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.886542845961086

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630463206921359

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
121.30520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-hydroxy-3-methylbutyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029904
     RDKit          3D
Kanzonol T
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.1210    0.4868   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    0.3164   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    0.6673   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    1.2944   -0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -1.0110   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.6626    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -0.9047    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    0.0507    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    0.3173    2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.8056    2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    0.5800    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.2786    2.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.0900    2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    0.1637    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.0072    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.6040    1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -0.7460    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0513   -0.2746    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    0.3471   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.4856   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    1.1047   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    0.8278   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678    0.6998   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884    0.0410   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0562    1.0519   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933   -1.1621   -1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770   -0.4071    0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -0.5826    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -1.4447   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.3585    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -1.0985    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -2.0199   -0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912    1.3041    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    0.8953   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341   -0.4262    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954    1.4143   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.2784   -3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    1.0210   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    2.1746   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.7401   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -0.9088   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556   -2.6567   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -1.7742    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.1872    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.5502    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    1.6716    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -0.9860    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -1.2434    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    1.4534   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    1.3253   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4442    1.0842   -2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7664    1.1053   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180    0.8338    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503    2.0309   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825   -1.0322   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6094   -1.3588   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326   -2.0272   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -2.5845   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  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
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31  7  1  0
 30 11  1  0
 20 15  1  0
 27 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 32 58  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       6.004   2.030   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.672   1.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.342   2.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.005   1.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.005  -0.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.342  -1.047   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.672  -0.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.004  -1.047   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.343  -0.280   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.855  -3.465   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.477  -2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.477  -1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.855  -0.385   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.855   1.155   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.191   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.191  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.856  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.522  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.190  -1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.190  -2.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.522  -3.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.856  -2.695   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.191  -3.465   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.522   1.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.858   0.993   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.343   1.260   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.867   2.708   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.523   3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.523   1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.858   1.155   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.921   0.436   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.344  -2.587   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   32                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   26                                                       
CONECT   10   11   20                                                       
CONECT   11   10   12                                                       
CONECT   12    5   11   13                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13                                                            
CONECT   15   16   29                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   24                                                  
CONECT   19   13   18   20                                                  
CONECT   20   10   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   18                                                            
CONECT   25   26                                                            
CONECT   26    1    9   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   15   28   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    6                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0029904
HETATM    1  C1  UNL     1       7.121   0.487  -0.362  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.824   0.316  -1.068  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.083   0.667  -2.547  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.880   1.294  -0.646  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.199  -1.011  -1.066  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.777  -1.663   0.194  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.734  -0.905   0.936  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.993   0.051   1.893  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.275   0.317   2.328  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.992   0.806   2.497  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.694   0.580   2.121  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.713   1.279   2.675  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.528   1.090   2.343  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.940   0.164   1.400  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.353   0.007   1.083  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.213  -0.604   1.955  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.556  -0.746   1.643  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.051  -0.275   0.446  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.194   0.347  -0.450  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.858   0.486  -0.132  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.005   1.105  -1.025  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.783   0.828  -1.697  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.068   0.700  -2.001  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.988   0.041  -1.052  1.00  0.00           C  
HETATM   25  C21 UNL     1      -8.056   1.052  -0.681  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.593  -1.162  -1.746  1.00  0.00           C  
HETATM   27  O5  UNL     1      -6.377  -0.407   0.120  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.043  -0.583   0.799  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.232  -1.445  -0.066  1.00  0.00           O  
HETATM   30  C24 UNL     1       1.357  -0.359   1.175  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.390  -1.098   0.586  1.00  0.00           C  
HETATM   32  O7  UNL     1       1.977  -2.020  -0.356  1.00  0.00           O  
HETATM   33  H1  UNL     1       6.991   1.304   0.406  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.938   0.895  -1.018  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.534  -0.426   0.084  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.895   1.414  -2.623  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.430  -0.278  -3.013  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.128   1.021  -2.988  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.283   2.175  -0.564  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.796  -1.740  -1.718  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.251  -0.909  -1.704  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.356  -2.657  -0.053  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.623  -1.774   0.928  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.068  -0.187   2.034  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.201   1.550   3.241  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.328   1.672   2.807  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.849  -0.986   2.906  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.196  -1.243   2.385  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.329   1.453  -1.892  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.154   1.325  -2.443  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.444   1.084  -2.958  1.00  0.00           H  
HETATM   52  H20 UNL     1      -8.766   1.105  -1.514  1.00  0.00           H  
HETATM   53  H21 UNL     1      -8.518   0.834   0.291  1.00  0.00           H  
HETATM   54  H22 UNL     1      -7.550   2.031  -0.592  1.00  0.00           H  
HETATM   55  H23 UNL     1      -7.683  -1.032  -2.839  1.00  0.00           H  
HETATM   56  H24 UNL     1      -8.609  -1.359  -1.325  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.933  -2.027  -1.534  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.610  -2.584  -0.842  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    5
CONECT    3   36   37   38
CONECT    4   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    8   31
CONECT    8    9   10
CONECT    9   44
CONECT   10   11   11   45
CONECT   11   12   30
CONECT   12   13
CONECT   13   14   14   46
CONECT   14   15   28
CONECT   15   16   16   20
CONECT   16   17   47
CONECT   17   18   18   48
CONECT   18   19   27
CONECT   19   20   20   22
CONECT   20   21
CONECT   21   49
CONECT   22   23   23   50
CONECT   23   24   51
CONECT   24   25   26   27
CONECT   25   52   53   54
CONECT   26   55   56   57
CONECT   28   29   29   30
CONECT   30   31   31
CONECT   31   32
CONECT   32   58
END

HMDB0029904
     RDKit          3D
Kanzonol T
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.1210    0.4868   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    0.3164   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    0.6673   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    1.2944   -0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -1.0110   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.6626    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -0.9047    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    0.0507    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    0.3173    2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.8056    2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    0.5800    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.2786    2.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.0900    2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    0.1637    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.0072    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.6040    1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -0.7460    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0513   -0.2746    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    0.3471   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.4856   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    1.1047   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    0.8278   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678    0.6998   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884    0.0410   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0562    1.0519   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933   -1.1621   -1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770   -0.4071    0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -0.5826    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -1.4447   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.3585    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -1.0985    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -2.0199   -0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912    1.3041    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    0.8953   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341   -0.4262    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954    1.4143   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.2784   -3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    1.0210   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    2.1746   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.7401   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -0.9088   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556   -2.6567   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -1.7742    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.1872    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.5502    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    1.6716    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -0.9860    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -1.2434    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    1.4534   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    1.3253   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4442    1.0842   -2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7664    1.1053   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180    0.8338    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503    2.0309   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825   -1.0322   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6094   -1.3588   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326   -2.0272   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -2.5845   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  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
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31  7  1  0
 30 11  1  0
 20 15  1  0
 27 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 32 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone	HMDB

Chemical Formula

C₂₅H₂₆O₇

Average Molecular Weight

438.4697

Monoisotopic Molecular Weight

438.167853186

IUPAC Name

5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-6-(3-hydroxy-3-methylbutyl)-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-hydroxy-3-methylbutyl)chromen-4-one

CAS Registry Number

181476-22-2

SMILES

CC(C)(O)CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C3OC(C)(C)C=CC3=C2O)C=C1O

InChI Identifier

InChI=1S/C25H26O7/c1-24(2,30)9-7-14-17(26)11-19-20(22(14)28)23(29)16(12-31-19)13-5-6-18-15(21(13)27)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3

InChI Key

SBSQRDFJISUOGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029904)

Cellular substructure

Membrane (HMDB: HMDB0029904)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029904)

Source

Endogenous

Endogenous (HMDB: HMDB0029904)

Plant

Plant (HMDB: HMDB0029904)

Exogenous

Food

Food (HMDB: HMDB0029904)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 - 209 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0071 g/L	ALOGPS
logP	4.02	ALOGPS
logP	4.64	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.89	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.31 m³·mol⁻¹	ChemAxon
Polarizability	47.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	198.774	30932474
DeepCCS	[M-H]-	196.379	30932474
DeepCCS	[M-2H]-	229.674	30932474
DeepCCS	[M+Na]+	204.741	30932474
AllCCS	[M+H]+	207.3	32859911
AllCCS	[M+H-H2O]+	204.8	32859911
AllCCS	[M+NH4]+	209.6	32859911
AllCCS	[M+Na]+	210.3	32859911
AllCCS	[M-H]-	208.7	32859911
AllCCS	[M+Na-2H]-	209.4	32859911
AllCCS	[M+HCOO]-	210.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol T	CC(C)(O)CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C3OC(C)(C)C=CC3=C2O)C=C1O	4981.8	Standard polar	33892256
Kanzonol T	CC(C)(O)CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C3OC(C)(C)C=CC3=C2O)C=C1O	3363.2	Standard non polar	33892256
Kanzonol T	CC(C)(O)CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C3OC(C)(C)C=CC3=C2O)C=C1O	3857.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol T,1TMS,isomer #1	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O)=C(CCC(C)(C)O[Si](C)(C)C)C(O)=C4C3=O)=C2O)O1	3665.8	Semi standard non polar	33892256
Kanzonol T,1TMS,isomer #2	CC(C)(O)CCC1=C(O)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O)C(=O)C2=C1O[Si](C)(C)C	3514.3	Semi standard non polar	33892256
Kanzonol T,1TMS,isomer #3	CC(C)(O)CCC1=C(O)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O[Si](C)(C)C)C(=O)C2=C1O	3526.8	Semi standard non polar	33892256
Kanzonol T,1TMS,isomer #4	CC(C)(O)CCC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O)C(=O)C2=C1O	3523.4	Semi standard non polar	33892256
Kanzonol T,2TMS,isomer #1	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O[Si](C)(C)C)=C(CCC(C)(C)O[Si](C)(C)C)C(O)=C4C3=O)=C2O)O1	3502.9	Semi standard non polar	33892256
Kanzonol T,2TMS,isomer #2	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O)=C(CCC(C)(C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C3=O)=C2O)O1	3500.6	Semi standard non polar	33892256
Kanzonol T,2TMS,isomer #3	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O)=C(CCC(C)(C)O[Si](C)(C)C)C(O)=C4C3=O)=C2O[Si](C)(C)C)O1	3533.2	Semi standard non polar	33892256
Kanzonol T,2TMS,isomer #4	CC(C)(O)CCC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O)C(=O)C2=C1O[Si](C)(C)C	3444.7	Semi standard non polar	33892256
Kanzonol T,2TMS,isomer #5	CC(C)(O)CCC1=C(O)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3428.2	Semi standard non polar	33892256
Kanzonol T,2TMS,isomer #6	CC(C)(O)CCC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O[Si](C)(C)C)C(=O)C2=C1O	3436.5	Semi standard non polar	33892256
Kanzonol T,3TMS,isomer #1	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O[Si](C)(C)C)=C(CCC(C)(C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C3=O)=C2O)O1	3461.9	Semi standard non polar	33892256
Kanzonol T,3TMS,isomer #2	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O[Si](C)(C)C)=C(CCC(C)(C)O[Si](C)(C)C)C(O)=C4C3=O)=C2O[Si](C)(C)C)O1	3455.9	Semi standard non polar	33892256
Kanzonol T,3TMS,isomer #3	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O)=C(CCC(C)(C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C3=O)=C2O[Si](C)(C)C)O1	3453.2	Semi standard non polar	33892256
Kanzonol T,3TMS,isomer #4	CC(C)(O)CCC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	3392.9	Semi standard non polar	33892256
Kanzonol T,4TMS,isomer #1	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O[Si](C)(C)C)=C(CCC(C)(C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C3=O)=C2O[Si](C)(C)C)O1	3460.2	Semi standard non polar	33892256
Kanzonol T,1TBDMS,isomer #1	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O)=C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(O)=C4C3=O)=C2O)O1	3932.7	Semi standard non polar	33892256
Kanzonol T,1TBDMS,isomer #2	CC(C)(O)CCC1=C(O)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3781.8	Semi standard non polar	33892256
Kanzonol T,1TBDMS,isomer #3	CC(C)(O)CCC1=C(O)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3796.3	Semi standard non polar	33892256
Kanzonol T,1TBDMS,isomer #4	CC(C)(O)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O)C(=O)C2=C1O	3790.8	Semi standard non polar	33892256
Kanzonol T,2TBDMS,isomer #1	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(O)=C4C3=O)=C2O)O1	4022.0	Semi standard non polar	33892256
Kanzonol T,2TBDMS,isomer #2	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O)=C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4C3=O)=C2O)O1	4008.7	Semi standard non polar	33892256
Kanzonol T,2TBDMS,isomer #3	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O)=C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(O)=C4C3=O)=C2O[Si](C)(C)C(C)(C)C)O1	4059.6	Semi standard non polar	33892256
Kanzonol T,2TBDMS,isomer #4	CC(C)(O)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3924.4	Semi standard non polar	33892256
Kanzonol T,2TBDMS,isomer #5	CC(C)(O)CCC1=C(O)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3907.6	Semi standard non polar	33892256
Kanzonol T,2TBDMS,isomer #6	CC(C)(O)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	3932.4	Semi standard non polar	33892256
Kanzonol T,3TBDMS,isomer #1	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4C3=O)=C2O)O1	4135.4	Semi standard non polar	33892256
Kanzonol T,3TBDMS,isomer #2	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(O)=C4C3=O)=C2O[Si](C)(C)C(C)(C)C)O1	4160.6	Semi standard non polar	33892256
Kanzonol T,3TBDMS,isomer #3	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O)=C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4C3=O)=C2O[Si](C)(C)C(C)(C)C)O1	4117.6	Semi standard non polar	33892256
Kanzonol T,3TBDMS,isomer #4	CC(C)(O)CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C4OC(C)(C)C=CC4=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4029.5	Semi standard non polar	33892256
Kanzonol T,4TBDMS,isomer #1	CC1(C)C=CC2=C(C=CC(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=C(CCC(C)(C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4C3=O)=C2O[Si](C)(C)C(C)(C)C)O1	4271.7	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 - Kanzonol T GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-6004900000-b022555221bbf2eacfda	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol T GC-MS (3 TMS) - 70eV, Positive	splash10-002u-7200449000-882e894f6319ef9c78be	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol T 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 10V, Positive-QTOF	splash10-00di-0002900000-ddfc4ebdf3dda510b88d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 20V, Positive-QTOF	splash10-01b9-2009600000-695dca3ef1adf71b3992	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 40V, Positive-QTOF	splash10-014i-3029200000-7b87c98357b52cdca87b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 10V, Negative-QTOF	splash10-000i-0001900000-a7c5ddff8765ebc77802	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 20V, Negative-QTOF	splash10-00n0-0224900000-177b7e9a0211ea411f33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 40V, Negative-QTOF	splash10-0a6r-0903000000-5c570498b0948d1adc1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 10V, Positive-QTOF	splash10-014i-0009200000-78faa22390d0b9ca377c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 20V, Positive-QTOF	splash10-014i-0009000000-2608d69ec1c3e16799a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 40V, Positive-QTOF	splash10-002b-1019000000-b3c46485ccc5474753cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 10V, Negative-QTOF	splash10-000i-0000900000-0e90d28b062914fe4aba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 20V, Negative-QTOF	splash10-014i-0004900000-55cf576ed5682187211a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol T 40V, Negative-QTOF	splash10-01vw-0109000000-4bd8c0ec8d5f2801d935	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001154

KNApSAcK ID

C00019474

Chemspider ID

30776799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101999902

PDB ID

Not Available

ChEBI ID

171677

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kanzonol T (HMDB0029904)

MOL for HMDB0029904 (Kanzonol T)

3D MOL for HMDB0029904 (Kanzonol T)

3D SDF for HMDB0029904 (Kanzonol T)

3D-SDF for HMDB0029904 (Kanzonol T)

PDB for HMDB0029904 (Kanzonol T)

3D PDB for HMDB0029904 (Kanzonol T)

SMILES for HMDB0029904 (Kanzonol T)

INCHI for HMDB0029904 (Kanzonol T)

Structure for HMDB0029904 (Kanzonol T)

3D Structure for HMDB0029904 (Kanzonol T)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra