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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:52:30 UTC

Update Date

2021-09-26 23:15:12 UTC

HMDB ID

HMDB0258381

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sophoraflavanone G

Description

Sophoraflavanone g belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. Thus, sophoraflavanone g is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on Sophoraflavanone g. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sophoraflavanone g is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sophoraflavanone G is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004231523042D          

 31 33  0  0  0  0            999 V2000
   -2.1434   -2.8875    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    0.0000 C   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
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 13 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END

HMDB0258381
     RDKit          3D
Sophoraflavanone G
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.9938   -0.4236    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -0.3785    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -0.8083   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    0.1070   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    1.4040   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    1.1887   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    1.8921   -2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    2.9195   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.6387   -3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -0.7946   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.9314    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -3.0825    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -3.2585   -0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -4.0860    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -3.9404    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -4.9552    2.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.7972    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -1.7989    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -0.6601    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.6928    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    0.7094    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.2429    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    2.5979    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    3.4351    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    4.7732    0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    2.9044   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    1.5777   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    0.9983   -1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -1.6316    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -2.5253    2.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -3.0697    3.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -0.1339    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.7445    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -0.9369   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668   -0.0052   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -1.7577    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    0.4986    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    1.6768   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    2.1579   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.4506   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    2.4502   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010    3.6400   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    3.4087   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    0.5903   -3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    2.2671   -4.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314    1.8646   -3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -1.1756   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.1939   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -4.1003   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -4.9836    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -4.9976    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -1.0691   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    0.6624    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    2.9736    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    5.5192    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    3.5051   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    1.5046   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266   -1.2471    2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -2.3788    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 20 29  1  0
 29 30  1  0
 30 31  2  0
 18 11  1  0
 27 21  1  0
 30 17  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
M  END


  Mrv1533004231523042D          

 31 33  0  0  0  0            999 V2000
   -2.1434   -2.8875    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    0.0000 C   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
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 13 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258381

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC(CC1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C=C1O)C(C)=C

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

> <INCHI_KEY>
XRYVAQQLDYTHCL-UHFFFAOYSA-N

> <FORMULA>
C25H28O6

> <MOLECULAR_WEIGHT>
424.493

> <EXACT_MASS>
424.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.54106808145654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
5.8202081046666665

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.97367717289718

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.091564121335596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9497630930308265

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
120.19119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sophoraflavanone G

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258381
     RDKit          3D
Sophoraflavanone G
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.9938   -0.4236    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -0.3785    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -0.8083   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    0.1070   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    1.4040   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    1.1887   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    1.8921   -2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    2.9195   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.6387   -3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -0.7946   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.9314    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -3.0825    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -3.2585   -0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -4.0860    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -3.9404    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -4.9552    2.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.7972    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -1.7989    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -0.6601    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.6928    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    0.7094    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.2429    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    2.5979    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    3.4351    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    4.7732    0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    2.9044   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    1.5777   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    0.9983   -1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -1.6316    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -2.5253    2.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -3.0697    3.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -0.1339    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.7445    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -0.9369   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668   -0.0052   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -1.7577    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    0.4986    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    1.6768   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    2.1579   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.4506   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    2.4502   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010    3.6400   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    3.4087   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    0.5903   -3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    2.2671   -4.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314    1.8646   -3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -1.1756   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.1939   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -4.1003   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -4.9836    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -4.9976    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -1.0691   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    0.6624    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    2.9736    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    5.5192    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    3.5051   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    1.5046   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266   -1.2471    2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -2.3788    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 20 29  1  0
 29 30  1  0
 30 31  2  0
 18 11  1  0
 27 21  1  0
 30 17  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18    7   13                                                  
CONECT   20   17   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26                                                            
CONECT   28    5   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0258381
HETATM    1  C1  UNL     1      -2.994  -0.424   1.785  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.748  -0.378   0.457  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.909  -0.808  -0.403  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.483   0.107  -0.052  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.643   1.404  -0.887  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.507   1.189  -2.046  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.606   1.892  -2.211  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.962   2.920  -1.193  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.456   1.639  -3.409  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.587  -0.795  -0.809  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.133  -1.931   0.003  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.863  -3.083   0.124  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.078  -3.258  -0.573  1.00  0.00           O  
HETATM   14  C13 UNL     1      -0.396  -4.086   0.941  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.809  -3.940   1.641  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.263  -4.955   2.451  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.550  -2.797   1.530  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.074  -1.799   0.710  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.852  -0.660   0.622  1.00  0.00           O  
HETATM   20  C17 UNL     1       3.293  -0.693   0.609  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.699   0.709   0.647  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.317   1.243   1.734  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.692   2.598   1.785  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.444   3.435   0.728  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.809   4.773   0.766  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.818   2.904  -0.379  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.453   1.578  -0.422  1.00  0.00           C  
HETATM   28  O5  UNL     1       2.823   0.998  -1.512  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.791  -1.632   1.593  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.797  -2.525   2.231  1.00  0.00           C  
HETATM   31  O6  UNL     1       2.972  -3.070   3.361  1.00  0.00           O  
HETATM   32  H1  UNL     1      -2.222  -0.134   2.494  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.949  -0.744   2.159  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.650  -0.937  -1.452  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.667  -0.005  -0.318  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.276  -1.758   0.068  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.903   0.499   0.860  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.584   1.677  -1.153  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.027   2.158  -0.169  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.234   0.451  -2.768  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.044   2.450  -0.197  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.101   3.640  -1.182  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.916   3.409  -1.468  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.303   0.590  -3.728  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.094   2.267  -4.275  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.531   1.865  -3.221  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.043  -1.176  -1.759  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.332  -0.194  -1.086  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.624  -4.100  -0.507  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.977  -4.984   1.028  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.083  -4.998   2.978  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.513  -1.069  -0.440  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.551   0.662   2.629  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.187   2.974   2.685  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.223   5.519   1.106  1.00  0.00           H  
HETATM   56  H25 UNL     1       3.592   3.505  -1.246  1.00  0.00           H  
HETATM   57  H26 UNL     1       2.583   1.505  -2.354  1.00  0.00           H  
HETATM   58  H27 UNL     1       4.527  -1.247   2.344  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.463  -2.379   1.027  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3    4
CONECT    3   34   35   36
CONECT    4    5   10   37
CONECT    5    6   38   39
CONECT    6    7    7   40
CONECT    7    8    9
CONECT    8   41   42   43
CONECT    9   44   45   46
CONECT   10   11   47   48
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   49
CONECT   14   15   15   50
CONECT   15   16   17
CONECT   16   51
CONECT   17   18   18   30
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   52
CONECT   21   22   22   27
CONECT   22   23   53
CONECT   23   24   24   54
CONECT   24   25   26
CONECT   25   55
CONECT   26   27   27   56
CONECT   27   28
CONECT   28   57
CONECT   29   30   58   59
CONECT   30   31   31
END

HMDB0258381
     RDKit          3D
Sophoraflavanone G
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.9938   -0.4236    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -0.3785    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -0.8083   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    0.1070   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    1.4040   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    1.1887   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    1.8921   -2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    2.9195   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.6387   -3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -0.7946   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.9314    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -3.0825    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -3.2585   -0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -4.0860    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -3.9404    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -4.9552    2.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.7972    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -1.7989    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -0.6601    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.6928    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    0.7094    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.2429    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    2.5979    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    3.4351    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    4.7732    0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    2.9044   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    1.5777   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    0.9983   -1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -1.6316    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -2.5253    2.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -3.0697    3.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -0.1339    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.7445    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -0.9369   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668   -0.0052   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -1.7577    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    0.4986    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    1.6768   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    2.1579   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.4506   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    2.4502   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010    3.6400   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    3.4087   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    0.5903   -3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    2.2671   -4.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314    1.8646   -3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -1.1756   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.1939   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -4.1003   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -4.9836    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -4.9976    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -1.0691   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    0.6624    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    2.9736    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    5.5192    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    3.5051   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    1.5046   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266   -1.2471    2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -2.3788    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 20 29  1  0
 29 30  1  0
 30 31  2  0
 18 11  1  0
 27 21  1  0
 30 17  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,2',4'-Tetrahydroxy-8-lavandulyl-flavanone	MeSH
Vexibinol	MeSH
Sophoraflavanone g	MeSH
Kurarinone	MeSH

Chemical Formula

C₂₅H₂₈O₆

Average Molecular Weight

424.493

Monoisotopic Molecular Weight

424.188588622

IUPAC Name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

sophoraflavanone G

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(CC1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C=C1O)C(C)=C

InChI Identifier

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

InChI Key

XRYVAQQLDYTHCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavanones

Alternative Parents

Substituents

8-prenylated flavanone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Bicyclic monoterpenoid
Aromatic monoterpenoid
Benzopyran
1-benzopyran
Monoterpenoid
Chromane
Aryl alkyl ketone
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140467 )
a small molecule (CPD-9441 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	4.13	ALOGPS
logP	5.82	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-4.9	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	6	ChemAxon
Refractivity	120.19 m³·mol⁻¹	ChemAxon
Polarizability	45.54 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.251	30932474
DeepCCS	[M-H]-	195.893	30932474
DeepCCS	[M-2H]-	229.659	30932474
DeepCCS	[M+Na]+	204.886	30932474
AllCCS	[M+H]+	206.7	32859911
AllCCS	[M+H-H2O]+	204.1	32859911
AllCCS	[M+NH4]+	209.1	32859911
AllCCS	[M+Na]+	209.8	32859911
AllCCS	[M-H]-	204.2	32859911
AllCCS	[M+Na-2H]-	204.7	32859911
AllCCS	[M+HCOO]-	205.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.06 minutes	32390414
Predicted by Siyang on May 30, 2022	15.8002 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2987.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	277.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	209.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	868.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	807.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	79.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1343.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	650.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1581.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	500.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	488.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	239.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sophoraflavanone G	CC(C)=CCC(CC1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C=C1O)C(C)=C	4973.1	Standard polar	33892256
Sophoraflavanone G	CC(C)=CCC(CC1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C=C1O)C(C)=C	3405.6	Standard non polar	33892256
Sophoraflavanone G	CC(C)=CCC(CC1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C=C1O)C(C)=C	3759.2	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 - Sophoraflavanone G GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l6r-7729200000-f8f308d2003ec9af27de	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sophoraflavanone G GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00008364

Chemspider ID

65959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sophoraflavanone G (HMDB0258381)

MOL for HMDB0258381 (Sophoraflavanone G)

3D MOL for HMDB0258381 (Sophoraflavanone G)

3D SDF for HMDB0258381 (Sophoraflavanone G)

3D-SDF for HMDB0258381 (Sophoraflavanone G)

PDB for HMDB0258381 (Sophoraflavanone G)

3D PDB for HMDB0258381 (Sophoraflavanone G)

SMILES for HMDB0258381 (Sophoraflavanone G)

INCHI for HMDB0258381 (Sophoraflavanone G)

Structure for HMDB0258381 (Sophoraflavanone G)

3D Structure for HMDB0258381 (Sophoraflavanone G)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra