Summary

IMPPAT Phytochemical identifier: IMPHY000001

Phytochemical name: Matairesinol

Synonymous chemical names:
(-)-matairesinol, --matairesinol, matairesinol

External chemical identifiers:
CID:119205, ChEMBL:CHEMBL425148, ChEBI:6698, ZINC:ZINC000001595957, FDASRS:XLW63P8WUA, SureChEMBL:SCHEMBL120499, MolPort-001-742-464

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Chemical structure information

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

InChI:
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

InChIKey:
MATGKVZWFZHCLI-LSDHHAIUSA-N

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

Functional groups:
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: 1.381

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Chemical structure download