Summary

IMPPAT Phytochemical identifier: IMPHY009404

Phytochemical name: Piscerythrone

Synonymous chemical names:
piscerythrone

External chemical identifiers:
CID:12314353, ZINC:ZINC000014648425

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Chemical structure information

SMILES:
COc1cc(c(c(c1O)CC=C(C)C)O)c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C21H20O7/c1-10(2)4-5-12-19(24)13(8-17(27-3)20(12)25)14-9-28-16-7-11(22)6-15(23)18(16)21(14)26/h4,6-9,22-25H,5H2,1-3H3

InChIKey:
LNKQZQNXQQZHHW-UHFFFAOYSA-N

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

Functional groups:
CC=C(C)C, 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: 2.065

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Chemical structure download