precursor

Showing entry for Demethyloleuropein

Identification

PhytoHub ID
PHUB001675
Name
Demethyloleuropein
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
526.491
Monoisotopic Mass
526.168641026
Chemical Formula
C24H30O13
IUPAC Name
(3Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid
InChI Key
HKVGJQVJNQRJPO-OIXVIMQBSA-N
InChI Identifier
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-
SMILES
C\C=C1/C(OC2OC(CO)C(O)C(O)C2O)OC=C(C1CC(=O)OCCC1=CC(O)=C(O)C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.06e+00 g/l
LogS (ALOGPS)
-2.70
LogP (ALOGPS)
0.53
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
10
Polar Surface Area
212.66999999999993
Refractivity
123.44909999999996
Polarizability
50.902955767064874
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810849052288235
pKa (strongest acidic)
3.985780111005773
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

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

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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