Summary

IMPPAT Phytochemical identifier: IMPHY002997

Phytochemical name: 2(3H)-Furanone, dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-, trans-

Synonymous chemical names:
(-)-di-o-methyl thujaplicatin methyl ether, (-)-di-o-methyl-thujaplicatin methyl ether

External chemical identifiers:
CID:384878, ChEMBL:CHEMBL1990222

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Chemical structure information

SMILES:
COc1ccc(cc1OC)C[C@H]1COC(=O)[C@@H]1Cc1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C23H28O7/c1-25-18-7-6-14(10-19(18)26-2)8-16-13-30-23(24)17(16)9-15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,10-12,16-17H,8-9,13H2,1-5H3/t16-,17+/m0/s1

InChIKey:
QFFURUDOUPSWTF-DLBZAZTESA-N

DeepSMILES:
COcccccc6OC))))C[C@H]COC=O)[C@@H]5CcccOC))ccc6)OC)))OC

Functional groups:
COC(C)=O, 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: 1.091

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Chemical structure download