Summary

IMPPAT Phytochemical identifier: IMPHY012996

Phytochemical name: (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol

Synonymous chemical names:
(+)-8-methoxy-isolariciresinol

External chemical identifiers:
CID:10249800, ChEMBL:CHEMBL508302, ZINC:ZINC000038426330

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Chemical structure information

SMILES:
OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)OC)O

InChI:
InChI=1S/C21H26O7/c1-26-16-7-11(4-5-15(16)24)18-14(10-23)13(9-22)6-12-8-17(27-2)20(25)21(28-3)19(12)18/h4-5,7-8,13-14,18,22-25H,6,9-10H2,1-3H3/t13-,14-,18+/m0/s1

InChIKey:
ZPRAJLPWRSLALC-SUNYJGFJSA-N

DeepSMILES:
OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccccc6)OC)))O)))))))OC)))O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(C2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

ClassyFire Subclass: 9,9p-dihydroxyaryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.923

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Chemical structure download