Summary

IMPPAT Phytochemical identifier: IMPHY007282

Phytochemical name: (3R,4R)-3-((7-Methoxybenzo[d][1,3]dioxol-5-yl)methyl)-4-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one

Synonymous chemical names:
(-)-cubebinone, cubebinone

External chemical identifiers:
CID:91724200, ZINC:ZINC000014437769

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Chemical structure information

SMILES:
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(c1OC)OC

InChI:
InChI=1S/C23H26O8/c1-25-17-7-13(8-18(26-2)21(17)28-4)5-15-11-29-23(24)16(15)6-14-9-19(27-3)22-20(10-14)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3/t15-,16+/m0/s1

InChIKey:
BFDODNWEBMWJIS-JKSUJKDBSA-N

DeepSMILES:
COcccC[C@H]COC=O)[C@@H]5CcccOC))ccc6)OCO5)))))))))))))))ccc6OC)))OC

Functional groups:
COC(C)=O, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCC2OCOC2C1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCC2CCCC2C1

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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

NP-Likeness score: 1.238

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Chemical structure download