Identification

PhytoHub ID
PHUB000300
Name
Ellagic acid acetyl-xyloside
Systematic Name
Not Available
Synonyms
  • 4-Acetyl-xylosyl-ellagic acid
  • Ellagic acid 4-(4''-acetyl)-α-D-xylopyranoside
CAS Number
Not Available
Average Mass
476.346
Monoisotopic Mass
476.059090575
Chemical Formula
C21H16O13
IUPAC Name
(3R,4S,5R,6S)-4,5-dihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-3-yl acetate
InChI Key
HRUPKKAITRRGMV-ZMMKYTMGSA-N
InChI Identifier
InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14+,16-,21+/m1/s1
SMILES
[H][[email protected]]1(CO[[email protected]@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[[email protected]]([H])(O)[[email protected]@]1([H])O)OC(C)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.13e+00 g/l
LogS (ALOGPS)
-2.35
LogP (ALOGPS)
1.44
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
198.50999999999996
Refractivity
105.94099999999997
Polarizability
43.54031500009925
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.623352837874834
pKa (strongest acidic)
5.8294418680461995
Number of Rings
5
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Tannins
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydrolyzable tannins
Direct Parent Name
Hydrolyzable tannins
Alternative Parent Names
["1,2-diols", "1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "2-benzopyrans", "7,8-dihydroxycoumarins", "Acetals", "Carbonyl compounds", "Carboxylic acid esters", "Ellagic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Pyranones and derivatives", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,2-diol", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "2-benzopyran", "7,8-dihydroxycoumarin", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Coumarin", "Ellagic_acid", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydrolyzable tannin", "Isocoumarin", "Lactone", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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