Summary

IMPPAT Phytochemical identifier: IMPHY010459

Phytochemical name: (2R,3R,4S,5R)-2-[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol

Synonymous chemical names:
ssioriside

External chemical identifiers:
CID:14521030, ZINC:ZINC000238769347, MolPort-039-338-099

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Chemical structure information

SMILES:
OC[C@@H]([C@@H](Cc1cc(OC)c(c(c1)OC)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3/t16-,17-,18+,23-,26+,27+/m0/s1

InChIKey:
UTPBCUCEDIRSFI-MJDPKNRPSA-N

DeepSMILES:
OC[C@@H][C@@H]CcccOC))ccc6)OC)))O))))))CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))CcccOC))ccc6)OC)))O

Functional groups:
CO, CO[C@@H](C)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCC(COC2CCCCO2)Cc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCC(COC2CCCCO2)CC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCC(CCC2CCCCC2)CC2CCCCC2)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: Dibenzylbutane lignans

NP-Likeness score: 1.262

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Chemical structure download