Summary

IMPPAT Phytochemical identifier: IMPHY002670

Phytochemical name: Oleoside dimethyl ester

Synonymous chemical names:
oleoside dimethylester

External chemical identifiers:
CID:14038300, ChEMBL:CHEMBL1087778, ZINC:ZINC000031161343

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Chemical structure information

SMILES:
COC(=O)C[C@H]1/C(=C/C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-/t9-,11+,13+,14-,15+,17-,18-/m0/s1

InChIKey:
KYVUMEGNMQDSHO-ISEXSMSQSA-N

DeepSMILES:
COC=O)C[C@H]/C=C/C))/[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1CCCOC1OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1CC1CCCCC1

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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: Secoiridoid monoterpenoids

NP-Likeness score: 2.365

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Chemical structure download