Summary

IMPPAT Phytochemical identifier: IMPHY005801

Phytochemical name: Dihydrocubebin

Synonymous chemical names:
(-)-dihydro-cubebin, (-)-dihydrocubebin, (-)dihydrocubebin, dihydrocubebin

External chemical identifiers:
CID:193042, ChEMBL:CHEMBL486597, ChEBI:543841, ZINC:ZINC000000899938, SureChEMBL:SCHEMBL15775181

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Chemical structure information

SMILES:
OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1

InChIKey:
JKCVMTYNARDGET-HOTGVXAUSA-N

DeepSMILES:
OC[C@@H][C@@H]Ccccccc6)OCO5)))))))))CO)))Ccccccc6)OCO5

Functional groups:
CO, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1CCCCc1ccc3c(c1)OCO3)OCO2

Scaffold Graph/Node level:
C(CCC1CCC2OCOC2C1)CC1CCC2OCOC2C1

Scaffold Graph level:
C(CCC1CCC2CCCC2C1)CC1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Dibenzylbutane lignans

ClassyFire Subclass: Dibenzylbutanediol lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans, Dibenzylbutane lignans

NP-Likeness score: 0.547

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Chemical structure download