Summary

IMPPAT Phytochemical identifier: IMPHY005217

Phytochemical name: Gmelanone

Synonymous chemical names:
gmelanone

External chemical identifiers:
CID:21722946, ZINC:ZINC000015262113

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Chemical structure information

SMILES:
O=C1[C@@H]2CO[C@]1(CO[C@@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H16O7/c21-19-13-7-27-20(19,12-2-4-15-17(6-12)26-10-24-15)8-22-18(13)11-1-3-14-16(5-11)25-9-23-14/h1-6,13,18H,7-10H2/t13-,18-,20-/m1/s1

InChIKey:
NNFGXXXVGRYOSF-CFSSXQINSA-N

DeepSMILES:
O=C[C@@H]CO[C@]5CO[C@@H]7cccccc6)OCO5)))))))))))cccccc6)OCO5

Functional groups:
CC(C)=O, COC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2COC1(c1ccc3c(c1)OCO3)COC2c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1C2COC1(C1CCC3OCOC3C1)COC2C1CCC2OCOC2C1

Scaffold Graph level:
CC1C2CCC1(C1CCC3CCCC3C1)CCC2C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 0.887

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Chemical structure download