Summary

IMPPAT Phytochemical identifier: IMPHY004611

Phytochemical name: Acacetin

Synonymous chemical names:
4’-o-methylapigenin, acacetin

External chemical identifiers:
CID:5280442, ChEMBL:CHEMBL243664, ChEBI:15335, ZINC:ZINC000003871358, FDASRS:KWI7J0A2CC, SureChEMBL:SCHEMBL107712, MolPort-003-665-819

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Chemical structure information

SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O

InChI:
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3

InChIKey:
DANYIYRPLHHOCZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)cco6)cccc6O)))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: 1.123

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Chemical structure download