Identification

PhytoHub ID
PHUB001685
Name
Oleuropein-aglycone
Systematic Name
Not Available
Synonyms
  • oleuropein aglycone
CAS Number
31773-95-2
Average Mass
378.377
Monoisotopic Mass
378.131467668
Chemical Formula
C19H22O8
IUPAC Name
methyl (3Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
InChI Key
BIWKXNFEOZXNLX-BASWHVEKSA-N
InChI Identifier
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-
SMILES
COC(=O)C1=COC(O)\C(=C/C)C1CC(=O)OCCC1=CC(O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.20e-02 g/l
LogS (ALOGPS)
-3.95
LogP (ALOGPS)
2.16
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
8
Polar Surface Area
122.52000000000001
Refractivity
95.8049
Polarizability
37.78904392577818
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.209793447953245
pKa (strongest acidic)
9.283318444841122
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

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
Monoterpenoids
Direct Parent Name
Iridoids and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aromatic monoterpenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Catechols", "Dicarboxylic acids and derivatives", "Enoate esters", "Hemiacetals", "Hydrocarbon derivatives", "Methyl esters", "Monocyclic monoterpenoids", "Organic oxides", "Oxacyclic compounds", "Tyrosols and derivatives", "Vinylogous esters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "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", "Hemiacetal", "Hydrocarbon derivative", "Methyl ester", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Secoiridoid-skeleton", "Tyrosol derivative", "Vinylogous ester"]

Spectra from Online Resources

No spectra information available

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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