Summary

IMPPAT Phytochemical identifier: IMPHY000564

Phytochemical name: 2-[(2S,3E,4S)-3-Ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid

Synonymous chemical names:
oleoside 11-methyl ester

External chemical identifiers:
CID:10692563, ChEMBL:CHEMBL4159745, ZINC:ZINC000039180894

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Chemical structure information

SMILES:
C/C=C1/[C@@H](OC=C([C@H]1CC(=O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3+/t8-,10+,12+,13-,14+,16-,17-/m0/s1

InChIKey:
XSCVKBFEPYGZSL-JYVCFIOWSA-N

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

Functional groups:
C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CC(=O)O, CO

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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: 2.472

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Chemical structure download