Summary

IMPPAT Phytochemical identifier: IMPHY006833

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

Synonymous chemical names:
oleuroside

External chemical identifiers:
CID:102016333

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Chemical structure information

SMILES:
C=CC1[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[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/h3-5,8,11,13-14,18,20-22,24-28,30-32H,1,6-7,9-10H2,2H3/t13?,14-,18+,20+,21-,22+,24-,25-/m0/s1

InChIKey:
WWKVQWHAWPZZDB-MMCPGMSHSA-N

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

Functional groups:
C=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC1C=COC(OC2CCCCO2)C1)OCCc1ccccc1

Scaffold Graph/Node level:
OC(CC1CCOC(OC2CCCCO2)C1)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1

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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: 2.101

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Chemical structure download