Summary

IMPPAT Phytochemical identifier: IMPHY001403

Phytochemical name: Artocarpanone

Synonymous chemical names:
artocarpanone

External chemical identifiers:
CID:15298902, ChEMBL:CHEMBL467194, ZINC:ZINC000014728065

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Chemical structure information

SMILES:
COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1O)O

InChI:
InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)10-3-2-8(17)4-11(10)18/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

InChIKey:
FQGBGNHGEUOZIW-AWEZNQCLSA-N

DeepSMILES:
COcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6O)))O

Functional groups:
cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

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: Flavanones

NP-Likeness score: 1.815

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Chemical structure download