Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003410

Phytochemical name: Secoisolariciresinol

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

External chemical identifiers:
CID:CID_65373, ChEMBL:CHEMBL368347, ChEBI:CHEBI:65004, ZINC:ZINC000002020114, FDASRS:M8QRJ7JEJH, SureChEMBL:SCHEMBL12427083, MolPort-003-937-677

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Chemical structure information

SMILES:
OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

InChIKey:
PUETUDUXMCLALY-HOTGVXAUSA-N

DeepSMILES:
OC[C@@H][C@@H]Ccccccc6)OC)))O))))))CO)))Ccccccc6)OC)))O

Functional groups:
CO, cOC, cO

Link to spectral information:
MSBNK-Washington_State_Univ-BML82370, MSBNK-Washington_State_Univ-BML82371, MSBNK-Washington_State_Univ-BML82372, MSBNK-Washington_State_Univ-BML82373

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCCc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCCCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Dibenzylbutane lignans

ClassyFire Subclass: Dibenzylbutanediol lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutane lignans

NP-Likeness score: 0.765

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Chemical structure download