Summary

IMPPAT Phytochemical identifier: IMPHY002553

Phytochemical name: Parvisoflavone B

Synonymous chemical names:
parvisoflavone b

External chemical identifiers:
CID:14550385, ChEMBL:CHEMBL469632, ZINC:ZINC000014637754, MolPort-019-937-414

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C

InChI:
InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)8-16-17(18(12)23)19(24)13(9-25-16)11-4-3-10(21)7-14(11)22/h3-9,21-23H,1-2H3

InChIKey:
YKYNYMQDXOWMDT-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)O))ccoccc6=O))cO)ccc6)OCC=C6))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.462

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Chemical structure download