Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006625

Phytochemical name: Dimethylmatairesinol

Synonymous chemical names:
maculatin+, dimethylmatairesinol

External chemical identifiers:
CID:CID_1286, SureChEMBL:SCHEMBL13416229

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Chemical structure information

SMILES:
COc1ccc(cc1OC)CC1C(=O)OCC1Cc1ccc(c(c1)OC)OC

InChI:
InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3

InChIKey:
SNAOLIMFHAAIER-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))CCC=O)OCC5Ccccccc6)OC)))OC

Functional groups:
cOC, COC(=O)C

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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: 1.01

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Chemical structure download