Summary

IMPPAT Phytochemical identifier: IMPHY007400

Phytochemical name: Icariside E5

Synonymous chemical names:
icariside e5

External chemical identifiers:
CID:91884923, ZINC:ZINC000096023690, MolPort-035-706-044

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Chemical structure information

SMILES:
OC/C=C/c1cc([C@@H](Cc2ccc(c(c2)OC)O)CO)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1

InChIKey:
UFFRBCKYXMEITK-RUBGFCLFSA-N

DeepSMILES:
OC/C=C/ccc[C@@H]Ccccccc6)OC)))O))))))CO)))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCc2ccccc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCCC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

ClassyFire Subclass: Stilbene glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.804

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Chemical structure download