Summary

IMPPAT Phytochemical identifier: IMPHY010078

Phytochemical name: Thevetiaflavone

Synonymous chemical names:
5-o-methylapigenin

External chemical identifiers:
CID:5315202, ChEMBL:CHEMBL182265, ZINC:ZINC000006483517, SureChEMBL:SCHEMBL2874033, MolPort-039-338-391

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Chemical structure information

SMILES:
COc1cc(O)cc2c1c(=O)cc(o2)c1ccc(cc1)O

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

InChIKey:
YQABHAHJGSNVQR-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6c=O)cco6)cccccc6))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: 1.27

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Chemical structure download