Summary

IMPPAT Phytochemical identifier: IMPHY004002

Phytochemical name: Wikstromol

Synonymous chemical names:
dibenzylbutyrolactone, nortrachelogenin (+), wikstromol

External chemical identifiers:
CID:479756, ChEMBL:CHEMBL453799, ZINC:ZINC000000900254, FDASRS:5HG1T9G09U

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Chemical structure information

SMILES:
COc1cc(ccc1O)C[C@@H]1COC(=O)[C@@]1(O)Cc1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m1/s1

InChIKey:
ZITBJWXLODLDRH-JLTOFOAXSA-N

DeepSMILES:
COcccccc6O))))C[C@@H]COC=O)[C@@]5O)Ccccccc6)OC)))O

Functional groups:
CO, COC(C)=O, cO, cOC

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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: 1.45

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Chemical structure download