Summary

IMPPAT Phytochemical identifier: IMPHY015025

Phytochemical name: Obovatin methyl ether

Synonymous chemical names:
obovatin methyl ether

External chemical identifiers:
CID:2729164, MolPort-002-915-672

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Chemical structure information

SMILES:
COc1cc2OC(C)(C)C=Cc2c2c1C(=O)CC(O2)c1ccccc1

InChI:
InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3

InChIKey:
ITOTUSMHIQFNHJ-UHFFFAOYSA-N

DeepSMILES:
COcccOCC)C)C=Cc6cc%10C=O)CCO6)cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.291

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Chemical structure download