Summary

IMPPAT Phytochemical identifier: IMPHY001721

Phytochemical name: Cirsiliol

Synonymous chemical names:
cirsiliol

External chemical identifiers:
CID:160237, ChEMBL:CHEMBL72637, ChEBI:3719, ZINC:ZINC000004098510, SureChEMBL:SCHEMBL1614677, MolPort-009-754-980

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Chemical structure information

SMILES:
COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3

InChIKey:
IMEYGBIXGJLUIS-UHFFFAOYSA-N

DeepSMILES:
COcccoccc=O)c6cc%10OC)))O)))))cccccc6)O))O

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

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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: Flavones

NP-Likeness score: 1.384

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Chemical structure download