Identification

PhytoHub ID
PHUB001675
Name
Demethyloleuropein
Synonyms
Not Available
CAS Number
Not Available
Average Mass
526.4872
Monoisotopic Mass
526.168641046
Chemical Formula
C24H30O13
IUPAC Name
(5Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-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

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)
4.216056847529328
FreewebChemaxon powered

Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

Metabolism

No metabolism information available

Back