Summary

IMPPAT Phytochemical identifier: IMPHY002684

Phytochemical name: Z-harpagoside

Synonymous chemical names:
harpagoside

External chemical identifiers:
CID:13889700, ChEMBL:CHEMBL464888, ZINC:ZINC000044388285, MolPort-001-742-813

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=Cc2ccccc2)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7-/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1

InChIKey:
KVRQGMOSZKPBNS-BCIAEHMOSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)OC=O)/C=Ccccccc6))))))))))C[C@H]5O)))))O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)O[C@H]1CCC=CO1, c/C=CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC2C=COC(OC3CCCCO3)C21

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2CCOC(OC3CCCCO3)C21

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2CCCC(CC3CCCCC3)C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.49

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Chemical structure download