Summary

IMPPAT Phytochemical identifier: IMPHY004610

Phytochemical name: Pratensein

Synonymous chemical names:
3-hydroxybiochanin a, pratensein

External chemical identifiers:
CID:5281803, ChEMBL:CHEMBL252904, ChEBI:8359, ZINC:ZINC000006484607, FDASRS:D2CF8CJ6AP, SureChEMBL:SCHEMBL73557, MolPort-046-153-809

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3

InChIKey:
FPIOBTBNRZPWJW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))ccoccc6=O))cO)ccc6)O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.372

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Chemical structure download