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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:09 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031743

Secondary Accession Numbers

HMDB31743

Metabolite Identification

Common Name

(±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone

Description

(±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. Thus, (±)-2',4',5,7-tetrahydroxy-3',8-diprenylisoflavanone is considered to be a flavonoid (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone has been detected, but not quantified in, several different foods, such as green tea, teas (Camellia sinensis), herbal tea, black tea, and red tea. This could make (±)-2',4',5,7-tetrahydroxy-3',8-diprenylisoflavanone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone.

Structure

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


  Mrv0541 05061306062D          

 31 33  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 12  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

HMDB0031743
     RDKit          3D
(±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.7398    2.9708   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386    1.6039   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    1.5102    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892    0.5095   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    0.5915   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -0.2181   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -1.5083   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -2.0103   -2.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.2747   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -1.7497    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.4997    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    0.0952    1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    0.9488    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    0.8308    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.4294    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -0.6496    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    0.4816    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    1.0002   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    1.1151   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.6600   -2.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6532    0.7474   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -1.9323    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.2611    1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -2.9757    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -2.7103    2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -3.7091    2.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -1.4424    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -1.0994    2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.7781    3.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.2361    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    1.4961    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491    3.0510   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588    3.2023    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245    3.6964   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350    0.5262    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4447    1.8905   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7021    2.2222    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957   -0.4363   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    0.3361   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    1.6510   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051   -2.9638   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -3.2763   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -2.3520    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    0.6421    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    2.0353    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.7961   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.0797    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    1.2695    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    1.3116   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    2.4452   -3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    2.0900   -2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.8595   -3.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247    1.0348   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -0.3332   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    1.3407   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357   -3.1944    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -3.9941    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -4.6766    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    2.1976    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 11 30  2  0
 30 31  1  0
 30  6  1  0
 28 12  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
 31 59  1  0
M  END


  Mrv0541 05061306062D          

 31 33  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 12  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031743

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)29)18-12-31-25-17(8-6-14(3)4)20(27)11-21(28)22(25)24(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3

> <INCHI_KEY>
FSHPJPOJLGCQOJ-UHFFFAOYSA-N

> <FORMULA>
C25H28O6

> <MOLECULAR_WEIGHT>
424.4862

> <EXACT_MASS>
424.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.17309235768538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
5.8812267910000005

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.904608824554899

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6923345205962335

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8666854927844136

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
122.14299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-dimethylallylkievitone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031743
     RDKit          3D
(±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.7398    2.9708   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386    1.6039   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    1.5102    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892    0.5095   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    0.5915   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -0.2181   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -1.5083   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -2.0103   -2.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.2747   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -1.7497    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.4997    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    0.0952    1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    0.9488    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    0.8308    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.4294    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -0.6496    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    0.4816    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    1.0002   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    1.1151   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.6600   -2.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6532    0.7474   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -1.9323    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.2611    1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -2.9757    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -2.7103    2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -3.7091    2.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -1.4424    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -1.0994    2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.7781    3.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.2361    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    1.4961    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491    3.0510   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588    3.2023    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245    3.6964   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350    0.5262    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4447    1.8905   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7021    2.2222    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957   -0.4363   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    0.3361   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    1.6510   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051   -2.9638   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -3.2763   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -2.3520    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    0.6421    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    2.0353    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.7961   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.0797    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    1.2695    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    1.3116   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    2.4452   -3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    2.0900   -2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.8595   -3.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247    1.0348   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -0.3332   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    1.3407   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357   -3.1944    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -3.9941    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -4.6766    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    2.1976    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 11 30  2  0
 30 31  1  0
 30  6  1  0
 28 12  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
 31 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    7   13                                                       
CONECT    6    8   14                                                       
CONECT    7    5   16                                                       
CONECT    8    6   17                                                       
CONECT    9   10   15                                                       
CONECT   10    9   19                                                       
CONECT   11   20   21                                                       
CONECT   12   18   31                                                       
CONECT   13    1    2    5                                                  
CONECT   14    3    4    6                                                  
CONECT   15    9   18   23                                                  
CONECT   16    7   19   23                                                  
CONECT   17    8   20   25                                                  
CONECT   18   12   15   24                                                  
CONECT   19   10   16   26                                                  
CONECT   20   11   17   27                                                  
CONECT   21   11   22   28                                                  
CONECT   22   21   24   25                                                  
CONECT   23   15   16   29                                                  
CONECT   24   18   22   30                                                  
CONECT   25   17   22   31                                                  
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31   12   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0031743
HETATM    1  C1  UNL     1      -5.740   2.971  -0.269  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.339   1.604  -0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.680   1.510   0.557  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.689   0.510  -0.520  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.404   0.591  -1.146  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.272  -0.218  -0.670  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.090  -1.508  -1.176  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.026  -2.010  -2.031  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.991  -2.275  -0.829  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.035  -1.750   0.049  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.195  -0.500   0.554  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.323   0.095   1.586  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.749   0.949   0.970  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.012   0.831   1.531  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.600  -0.429   1.569  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.918  -0.650   1.250  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.796   0.482   0.849  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.412   1.000  -0.475  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.201   1.115  -1.504  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.672   1.660  -2.815  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.653   0.747  -1.476  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.367  -1.932   1.324  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.677  -2.261   1.020  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.515  -2.976   1.711  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.203  -2.710   2.025  1.00  0.00           C  
HETATM   26  O4  UNL     1       1.290  -3.709   2.427  1.00  0.00           O  
HETATM   27  C23 UNL     1       1.723  -1.442   1.960  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.336  -1.099   2.276  1.00  0.00           C  
HETATM   29  O5  UNL     1      -0.297  -1.778   3.098  1.00  0.00           O  
HETATM   30  C25 UNL     1      -2.309   0.236   0.184  1.00  0.00           C  
HETATM   31  O6  UNL     1      -2.414   1.496   0.719  1.00  0.00           O  
HETATM   32  H1  UNL     1      -5.349   3.051  -1.298  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.059   3.202   0.534  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.624   3.696  -0.166  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.935   0.526   0.936  1.00  0.00           H  
HETATM   36  H5  UNL     1      -8.445   1.891  -0.154  1.00  0.00           H  
HETATM   37  H6  UNL     1      -7.702   2.222   1.428  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.196  -0.436  -0.370  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.576   0.336  -2.255  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.984   1.651  -1.237  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.905  -2.964  -2.416  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.800  -3.276  -1.200  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.169  -2.352   0.326  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.866   0.642   2.342  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.447   2.035   1.167  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.812   0.796  -0.125  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.835   0.080   0.861  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.781   1.269   1.652  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.355   1.312  -0.590  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.365   2.445  -3.170  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.660   2.090  -2.649  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.710   0.859  -3.569  1.00  0.00           H  
HETATM   53  H22 UNL     1       7.025   1.035  -0.449  1.00  0.00           H  
HETATM   54  H23 UNL     1       6.727  -0.333  -1.633  1.00  0.00           H  
HETATM   55  H24 UNL     1       7.197   1.341  -2.251  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.036  -3.194   1.065  1.00  0.00           H  
HETATM   57  H26 UNL     1       3.838  -3.994   1.777  1.00  0.00           H  
HETATM   58  H27 UNL     1       1.599  -4.677   2.489  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.095   2.198   0.553  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7    7   30
CONECT    7    8    9
CONECT    8   41
CONECT    9   10   10   42
CONECT   10   11   43
CONECT   11   12   30   30
CONECT   12   13   28   44
CONECT   13   14   45   46
CONECT   14   15
CONECT   15   16   16   27
CONECT   16   17   22
CONECT   17   18   47   48
CONECT   18   19   19   49
CONECT   19   20   21
CONECT   20   50   51   52
CONECT   21   53   54   55
CONECT   22   23   24   24
CONECT   23   56
CONECT   24   25   57
CONECT   25   26   27   27
CONECT   26   58
CONECT   27   28
CONECT   28   29   29
CONECT   30   31
CONECT   31   59
END

HMDB0031743
     RDKit          3D
(±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.7398    2.9708   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386    1.6039   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    1.5102    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892    0.5095   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    0.5915   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -0.2181   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -1.5083   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -2.0103   -2.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.2747   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -1.7497    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.4997    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    0.0952    1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    0.9488    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    0.8308    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.4294    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -0.6496    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    0.4816    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    1.0002   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    1.1151   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.6600   -2.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6532    0.7474   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -1.9323    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -2.2611    1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -2.9757    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -2.7103    2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -3.7091    2.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -1.4424    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -1.0994    2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.7781    3.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.2361    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    1.4961    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491    3.0510   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588    3.2023    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245    3.6964   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350    0.5262    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4447    1.8905   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7021    2.2222    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957   -0.4363   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    0.3361   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    1.6510   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051   -2.9638   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -3.2763   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -2.3520    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    0.6421    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    2.0353    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.7961   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.0797    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    1.2695    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    1.3116   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    2.4452   -3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    2.0900   -2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.8595   -3.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247    1.0348   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -0.3332   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    1.3407   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357   -3.1944    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -3.9941    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -4.6766    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    2.1976    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 11 30  2  0
 30 31  1  0
 30  6  1  0
 28 12  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 17 47  1  0
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 18 49  1  0
 20 50  1  0
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 21 53  1  0
 21 54  1  0
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 23 56  1  0
 24 57  1  0
 26 58  1  0
 31 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₆

Average Molecular Weight

424.4862

Monoisotopic Molecular Weight

424.188588628

IUPAC Name

3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3'-dimethylallylkievitone

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O

InChI Identifier

InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)29)18-12-31-25-17(8-6-14(3)4)20(27)11-21(28)22(25)24(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3

InChI Key

FSHPJPOJLGCQOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

8-prenylated isoflavanones

Alternative Parents

Substituents

3'-prenylated isoflavanone
8-prenylated isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050490 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031743)

Cellular substructure

Membrane (HMDB: HMDB0031743)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031743)

Source

Endogenous

Endogenous (HMDB: HMDB0031743)

Plant

Plant (HMDB: HMDB0031743)
Fabaceae (HMDB: HMDB0031743)

Exogenous

Food

Food (HMDB: HMDB0031743)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.0061 g/L	ALOGPS
logP	4.21	ALOGPS
logP	5.88	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.14 m³·mol⁻¹	ChemAxon
Polarizability	46.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.281	31661259
DarkChem	[M-H]-	198.523	31661259
DeepCCS	[M+H]+	197.707	30932474
DeepCCS	[M-H]-	195.349	30932474
DeepCCS	[M-2H]-	229.323	30932474
DeepCCS	[M+Na]+	205.113	30932474
AllCCS	[M+H]+	206.5	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	208.9	32859911
AllCCS	[M+Na]+	209.6	32859911
AllCCS	[M-H]-	202.1	32859911
AllCCS	[M+Na-2H]-	202.5	32859911
AllCCS	[M+HCOO]-	203.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O	4955.1	Standard polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O	3482.7	Standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O	3718.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O	3544.3	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=C1O	3531.1	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=C1O	3607.1	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O[Si](C)(C)C	3539.6	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=C1O	3429.6	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=C1O	3485.4	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O[Si](C)(C)C	3450.1	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=C1O	3489.2	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=C1O[Si](C)(C)C	3415.8	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C	3477.7	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=C1O	3399.9	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C3C2=O)=C1O[Si](C)(C)C	3385.2	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C	3420.5	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C	3396.6	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)=C1O[Si](C)(C)C	3371.1	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O	3789.0	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=C1O	3774.5	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O	3863.2	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	3766.1	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=C1O	3875.7	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O	3949.0	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	3878.9	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O	3934.6	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	3845.2	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,2TBDMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	3915.3	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O	4015.5	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	3984.6	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	4020.2	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,3TBDMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	3977.4	Semi standard non polar	33892256
(??)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=C1O[Si](C)(C)C(C)(C)C	4121.3	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 - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-067l-3619400000-fb679ab090e51c5bfabd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone GC-MS (3 TMS) - 70eV, Positive	splash10-004i-2240059000-df2cb1cc2e69a09e797f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 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 - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 10V, Positive-QTOF	splash10-004i-0155900000-dccec4f7fb7dca867385	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 20V, Positive-QTOF	splash10-016r-3779400000-b06ce761ff836a1dd7e0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 40V, Positive-QTOF	splash10-0gb9-5971100000-ed74b2484a07f1668d9c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 10V, Negative-QTOF	splash10-00di-0110900000-d0927c65394617d0c49c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 20V, Negative-QTOF	splash10-002b-0592300000-0525baef7e73ffc4520f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 40V, Negative-QTOF	splash10-004i-1910000000-c35f023d4b0d6deaa33b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 10V, Negative-QTOF	splash10-00di-0000900000-27eb16de178d8221f1c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 20V, Negative-QTOF	splash10-00di-0224900000-2c836fd6d2aa4bc88ffb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 40V, Negative-QTOF	splash10-0ab9-0944100000-40b7c4b4bc92a315890c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 10V, Positive-QTOF	splash10-014i-0009200000-a2081a66a0c54b66ef54	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 20V, Positive-QTOF	splash10-02mi-0319300000-a265d523f6b31e2605e7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone 40V, Positive-QTOF	splash10-03fu-1948000000-1034d97764d6921dc83a	2021-09-25	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

FDB008412

KNApSAcK ID

Not Available

Chemspider ID

421865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

480785

PDB ID

Not Available

ChEBI ID

Not Available

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

(±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone → 6-{6-[5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
(±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone → 6-({3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
(±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone → 6-({3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
(±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone → 6-{4-[5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for (±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone (HMDB0031743)

MOL for HMDB0031743 ((±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone)

3D MOL for HMDB0031743 ((±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone)

3D SDF for HMDB0031743 ((±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone)

3D-SDF for HMDB0031743 ((±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone)

PDB for HMDB0031743 ((±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone)

3D PDB for HMDB0031743 ((±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone)

SMILES for HMDB0031743 ((±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone)

INCHI for HMDB0031743 ((±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone)

Structure for HMDB0031743 ((±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone)

3D Structure for HMDB0031743 ((±)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions