Summary

IMPPAT Phytochemical identifier: IMPHY003432

Phytochemical name: Agamanone

Synonymous chemical names:
agamanone

External chemical identifiers:
CID:42608105, ChEBI:175614, SureChEMBL:SCHEMBL4218782

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)C(=O)CC(O2)c1cc(OC)c2c(c1)OCO2

InChI:
InChI=1S/C18H16O8/c1-22-13-3-8(4-14-18(13)25-7-24-14)11-5-9(19)15-12(26-11)6-10(20)17(23-2)16(15)21/h3-4,6,11,20-21H,5,7H2,1-2H3

InChIKey:
OPMVFPLFBRWXER-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))C=O)CCO6)cccOC))ccc6)OCO5

Functional groups:
c1cOCO1, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccc3c(c2)OCO3)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCC3OCOC3C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)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: 1.852

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Chemical structure download