Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003758

Phytochemical name: Penduletin

Synonymous chemical names:
Penduletin, penduletin

External chemical identifiers:
CID:CID_5320462, ChEMBL:CHEMBL165509, ZINC:ZINC000014644952, SureChEMBL:SCHEMBL2217068, MolPort-035-705-982

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(cc1)O

InChI:
InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3

InChIKey:
YSXFFLGRZJWNFM-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)ccc6)OC)))OC)))))))cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.272

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Chemical structure download