Summary

IMPPAT Phytochemical identifier: IMPHY001912

Phytochemical name: Cubebin

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

External chemical identifiers:
CID:117443, ChEMBL:CHEMBL399831, ChEBI:65684, ZINC:ZINC000004098754, FDASRS:J237078S8A, SureChEMBL:SCHEMBL4884683

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Chemical structure information

SMILES:
O[C@H]1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1

InChIKey:
DIYWRNLYKJKHAM-MDOVXXIYSA-N

DeepSMILES:
O[C@H]OC[C@@H][C@H]5Ccccccc6)OCO5))))))))))Ccccccc6)OCO5

Functional groups:
CO[C@@H](C)O, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1CC1COCC1Cc1ccc3c(c1)OCO3)OCO2

Scaffold Graph/Node level:
C1OC2CCC(CC3COCC3CC3CCC4OCOC4C3)CC2O1

Scaffold Graph level:
C1CC2CCC(CC3CCCC3CC3CCC4CCCC4C3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans, Furanoid lignans

NP-Likeness score: 1.254

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Chemical structure download