precursor

Showing entry for Oleuropein

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 (4S,5Z,6R)-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}-4,6-dihydropyran-3-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
Similar Structures

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

Spectra

No spectra information available

Food Sources

NameGroup
Olive, blackFruit, Drupes PublicationsShow
Olive, greenFruit, Drupes PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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