Summary

IMPPAT Phytochemical identifier: IMPHY001350

Phytochemical name: (-)-Cubebinin

Synonymous chemical names:
(-)-cubebinin

External chemical identifiers:
CID:44575401, ChEMBL:CHEMBL480296

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Chemical structure information

SMILES:
COc1c(OC)cc(cc1OC)C[C@H]1C(O)OC[C@@H]1Cc1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C24H32O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17,24-25H,7-8,13H2,1-6H3/t16-,17+,24?/m0/s1

InChIKey:
PIYHDSUVUSVLGU-HSQXHLSASA-N

DeepSMILES:
COccOC))cccc6OC))))C[C@H]CO)OC[C@@H]5CcccOC))ccc6)OC)))OC

Functional groups:
COC(C)O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2COCC2Cc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CC2COCC2CC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC2CC2CCCCC2)CC1

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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: Furanoid lignans

NP-Likeness score: 1.131

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Chemical structure download