Summary

IMPPAT Phytochemical identifier: IMPHY013030

Phytochemical name: Hydroxymatairesinol

Synonymous chemical names:
hydroxymatairesinol

External chemical identifiers:
CID:10948757, ChEMBL:CHEMBL513565, ZINC:ZINC000040896750, FDASRS:6F59EK4QQH, SureChEMBL:SCHEMBL13505576

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Chemical structure information

SMILES:
COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1[C@@H](c1ccc(c(c1)OC)O)O

InChI:
InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1

InChIKey:
UKHWOLNMBQSCLJ-BIENJYKASA-N

DeepSMILES:
COcccccc6O))))C[C@H]C=O)OC[C@@H]5[C@@H]cccccc6)OC)))O)))))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: 1.35

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Chemical structure download