Summary

IMPPAT Phytochemical identifier: IMPHY005716

Phytochemical name: Ebuloside

Synonymous chemical names:
ebuloside

External chemical identifiers:
CID:21587051, ZINC:ZINC000113792750, SureChEMBL:SCHEMBL419362

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2CC(=O)[C@@H]3C)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H32O10/c1-9(2)4-15(24)31-20-16-10(3)13(23)5-12(16)11(7-28-20)8-29-21-19(27)18(26)17(25)14(6-22)30-21/h7,9-10,12,14,16-22,25-27H,4-6,8H2,1-3H3/t10-,12+,14+,16+,17+,18-,19+,20-,21+/m0/s1

InChIKey:
XKQWFBQKSSYGBS-WPHWWJDCSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC=CO[C@H][C@H][C@@H]6CC=O)[C@@H]5C))))))OC=O)CCC)C)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2COC=C(COC3CCCCO3)C2C1

Scaffold Graph/Node level:
OC1CC2COCC(COC3CCCCO3)C2C1

Scaffold Graph level:
CC1CC2CCCC(CCC3CCCCC3)C2C1

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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: 2.443

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Chemical structure download