Summary

IMPPAT Phytochemical identifier: IMPHY007905

Phytochemical name: (4S,5E,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-carboxylic acid

Synonymous chemical names:
demethyloleuropein

External chemical identifiers:
CID:6450302, ZINC:ZINC000096017922, SureChEMBL:SCHEMBL569830

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Chemical structure information

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

InChI:
InChI=1S/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/b12-2+/t13-,17+,19+,20-,21+,23-,24-/m0/s1

InChIKey:
HKVGJQVJNQRJPO-VTDDDATNSA-N

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

Functional groups:
C/C=C1CC(C(=O)O)=CO[C@H]1O[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: 2.066

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Chemical structure download