Identification

PhytoHub ID
PHUB000074
Name
Oleuropein
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
540.518
Monoisotopic Mass
540.18429109
Chemical Formula
C25H32O13
IUPAC Name
methyl (2R,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
InChI Key
RFWGABANNQMHMZ-AGKURNLASA-N
InChI Identifier
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-/m0/s1
SMILES
COC(=O)C1=CO[[email protected]](O[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)\C(=C/C)[[email protected]@H]1CC(=O)OCCC1=CC(O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
7.33e-01 g/l
LogS (ALOGPS)
-2.87
LogP (ALOGPS)
0.63
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
11
Polar Surface Area
201.67
Refractivity
128.21819999999997
Polarizability
53.14925093584947
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810849052288235
pKa (strongest acidic)
9.284203782971378
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene glycosides
Direct Parent Name
Terpene glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Aromatic monoterpenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Catechols", "Dicarboxylic acids and derivatives", "Enoate esters", "Hydrocarbon derivatives", "Iridoids and derivatives", "Methyl esters", "Monocyclic monoterpenoids", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Sugar acids and derivatives", "Tyrosols and derivatives", "Vinylogous esters"]
External Descriptor Annotations
["terpene glycoside"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteromonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Dicarboxylic acid or derivatives", "Enoate ester", "Glycosyl compound", "Hydrocarbon derivative", "Methyl ester", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Monosaccharide", "Monoterpenoid", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Secoiridoid-skeleton", "Secondary alcohol", "Sugar acid", "Terpene glycoside", "Tyrosol derivative", "Vinylogous ester"]

Spectra from Online Resources

No spectra information available

Food Sources

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back