Summary

IMPPAT Phytochemical identifier: IMPHY010221

Phytochemical name: 2,3-Dibenzylbutyrolactone

Synonymous chemical names:
2,3-dibenzylbutyrolactone

External chemical identifiers:
CID:14546897, SureChEMBL:SCHEMBL4364928

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Chemical structure information

SMILES:
O=C1OCC(C1Cc1ccccc1)Cc1ccccc1

InChI:
InChI=1S/C18H18O2/c19-18-17(12-15-9-5-2-6-10-15)16(13-20-18)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2

InChIKey:
QELUJSMWHDHUTE-UHFFFAOYSA-N

DeepSMILES:
O=COCCC5Ccccccc6))))))))Ccccccc6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccccc1

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCCCC1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCCCC1

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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: 1.291

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Chemical structure download