Summary

IMPPAT Phytochemical identifier: IMPHY000527

Phytochemical name: Cubebinic ether

Synonymous chemical names:
cubebinic ether

Chemical structure information

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

InChI:
InChI=1S/C22H20O6/c1-13(23)24-10-18-7-17-9-22-21(27-12-28-22)8-16(17)6-15(18)4-14-2-3-19-20(5-14)26-11-25-19/h2-3,5-6,8-9,18H,4,7,10-12H2,1H3/t18-/m0/s1

InChIKey:
DEYLWQFROFMNQI-SFHVURJKSA-N

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

Functional groups:
COC(C)=O, 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: 0.997

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Chemical structure download