Summary

IMPPAT Phytochemical identifier: IMPHY006819

Phytochemical name: methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Synonymous chemical names:
oleuropein

External chemical identifiers:
CID:24721401

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2OC=C(C(/C/2=C/C)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14?,18-,20-,21+,22-,24?,25+/m1/s1

InChIKey:
RFWGABANNQMHMZ-JUVTZQQOSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCOC=CC/C/6=C/C)))CC=O)OCCcccccc6)O))O)))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C=C1/CC(C(=O)OC)=COC1O[C@@H](C)OC, CO, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1C(CC(O)OCCC2CCCCC2)CCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C

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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: 1.996

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Chemical structure download