Summary

IMPPAT Phytochemical identifier: IMPHY013390

Phytochemical name: Piscerythrinetin

Synonymous chemical names:
piscerythrinetin

External chemical identifiers:
CID:44257310, ChEMBL:CHEMBL4088955, ZINC:ZINC000014763001

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)cc(cc1OC)c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C22H22O6/c1-12(2)5-6-13-7-14(8-19(26-3)22(13)27-4)16-11-28-18-10-15(23)9-17(24)20(18)21(16)25/h5,7-11,23-24H,6H2,1-4H3

InChIKey:
RQIDYCZAYSCRKC-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cccc6OC))))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: 1.627

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Chemical structure download