Summary

IMPPAT Phytochemical identifier: IMPHY010405

Phytochemical name: Medioresinol

Synonymous chemical names:
(+)-medioresinol, +-medioresinol, medioresinol,(+)-

External chemical identifiers:
CID:181681, ChEMBL:CHEMBL376507, ChEBI:67644, ZINC:ZINC000005665084, SureChEMBL:SCHEMBL3486411, MolPort-028-754-115

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1

InChIKey:
VJOBNGRIBLNUKN-BMHXQBNDSA-N

DeepSMILES:
COcccccc6O))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))O

Functional groups:
COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1

Scaffold Graph/Node level:
C1CCC(C2OCC3C2COC3C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.168

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Chemical structure download