Summary

IMPPAT Phytochemical identifier: IMPHY005598

Phytochemical name: Axillarin

Synonymous chemical names:
3', 4', 5,7-tetrahydroxy-3,6-dimethoxyflavone, axillarin, flavone, 3',4' 5,7-tetrahydroxy-3,6-dimethoxy, quercetagetin 3,6-dimethyl ether, quercetagetin-3,6-dimethyl ether

External chemical identifiers:
CID:5281603, ChEMBL:CHEMBL487810, ChEBI:2941, SureChEMBL:SCHEMBL1155670, MolPort-001-740-298

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC

InChI:
InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3

InChIKey:
KIGVXRGRNLQNNI-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6)cccccc6)O))O))))))OC

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: Flavonols

NP-Likeness score: 1.573

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Chemical structure download