Summary

IMPPAT Phytochemical identifier: IMPHY003374

Phytochemical name: (+)-Isolariciresinol monoglucoside

Synonymous chemical names:
d-isolariciresinol-mono-beta-d-glucopyranoside

External chemical identifiers:
CID:180275

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Chemical structure information

SMILES:
OC[C@@H]1Cc2cc(OC)c(cc2[C@@H](C1C1(OC)O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O

InChI:
InChI=1S/C26H34O11/c1-34-18-7-12(4-5-16(18)29)21-15-9-17(30)19(35-2)8-13(15)6-14(10-27)22(21)26(36-3)25(33)24(32)23(31)20(11-28)37-26/h4-5,7-9,14,20-25,27-33H,6,10-11H2,1-3H3/t14-,20+,21-,22?,23+,24-,25+,26?/m0/s1

InChIKey:
VRDFUQQTQIRXIH-WTCHXSQLSA-N

DeepSMILES:
OC[C@@H]CcccOC))ccc6[C@@H]C%10COC))O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))cccccc6)OC)))O))))))))O

Functional groups:
CO, COC(C)(C)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2c3ccccc3CCC2C2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2C3CCCCC3CCC2C2CCCCO2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.795

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Chemical structure download