Summary

IMPPAT Phytochemical identifier: IMPHY000529

Phytochemical name: Cubebinol

Synonymous chemical names:
cubebinol

Chemical structure information

SMILES:
OC[C@@H]1Cc2cc3OCOc3cc2C=C1Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O5/c21-9-16-6-15-8-20-19(24-11-25-20)7-14(15)5-13(16)3-12-1-2-17-18(4-12)23-10-22-17/h1-2,4-5,7-8,16,21H,3,6,9-11H2/t16-/m0/s1

InChIKey:
AIVYRKYGZLORCZ-INIZCTEOSA-N

DeepSMILES:
OC[C@@H]CcccOCOc5cc9C=C%13Ccccccc6)OCO5

Functional groups:
CO, c1cOCO1, cC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(Cc2ccc3c(c2)OCO3)CCc2cc3c(cc21)OCO3

Scaffold Graph/Node level:
C1OC2CCC(CC3CCC4CC5OCOC5CC4C3)CC2O1

Scaffold Graph level:
C1CC2CCC(CC3CCC4CC5CCCC5CC4C3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans

NP-Likeness score: 1.044

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Chemical structure download