Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001837

Phytochemical name: Pinoresinol

Synonymous chemical names:
(+) pinoresinol, (+)pinoresinol, Pinoresinol, pinoresinol, (+)-pinoresinol

External chemical identifiers:
CID:CID_73399, ChEMBL:CHEMBL260183, ChEBI:CHEBI:40, ZINC:ZINC000004098921, FDASRS:V4N1UDY811, SureChEMBL:SCHEMBL122105, MolPort-001-740-983

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1

InChIKey:
HGXBRUKMWQGOIE-AFHBHXEDSA-N

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

Functional groups:
cOC, cO, COC

Link to spectral information:
MSBNK-Washington_State_Univ-BML82375, MSBNK-Washington_State_Univ-BML82376, MSBNK-Washington_State_Univ-BML82377, MSBNK-Washington_State_Univ-BML82378

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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: 0.997

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Chemical structure download