Summary

IMPPAT Phytochemical identifier: IMPHY005371

Phytochemical name: Cirsilineol

Synonymous chemical names:
4'5-dihydroxy-3',6,7-trimethoxyflavone, anisomelin, cirsilineol, crsilineol

External chemical identifiers:
CID:162464, ChEMBL:CHEMBL487213, ChEBI:3718, ZINC:ZINC000000338331, FDASRS:08DZZ529FE, SureChEMBL:SCHEMBL2045672, MolPort-001-740-873

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Chemical structure information

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

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

InChIKey:
VKOSQMWSWLZQPA-UHFFFAOYSA-N

DeepSMILES:
COcccoccc=O)c6cc%10OC)))O)))))cccccc6)OC)))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: 1.245

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Chemical structure download