Identification

PhytoHub ID
PHUB000415
Name
17-decarboxy-neobetanin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
504.448
Monoisotopic Mass
504.138009601
Chemical Formula
C23H24N2O11
IUPAC Name
(2S)-1-[(1E)-2-(2-carboxypyridin-4-yl)ethenyl]-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acid
InChI Key
WJEMSCKDKUZHHE-JSBLLWMQSA-N
InChI Identifier
InChI=1S/C23H24N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-6-14(22(33)34)25(13(11)8-15(16)27)4-2-10-1-3-24-12(5-10)21(31)32/h1-5,7-8,14,17-20,23,26-30H,6,9H2,(H,31,32)(H,33,34)/b4-2+/t14-,17+,18+,19-,20+,23?/m0/s1
SMILES
[H][C@]1(CC2=C(C=C(O)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)N1\C=C\C1=CC=NC(=C1)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.43e+00 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
-0.22
Hydrogen Acceptors
13
Hydrogen Donors
7
Rotatable Bond Count
7
Polar Surface Area
210.33999999999997
Refractivity
119.92029999999994
Polarizability
49.07553874902918
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-2.981092354907698
pKa (strongest acidic)
2.9719514953526205
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Taxonomy as Metabolite

Metabolite Family
N-containing compound metabolites
Metabolite Class
Alkaloid metabolites
Metabolite Sub-class
Betalains (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
17-decarboxy-neobetaninN-containing compoundsAlkaloidsBetalainsShow Food Phytochemical
NeobetaninN-containing compoundsAlkaloidsBetalainsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
Phenolic glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Amino acids", "Aralkylamines", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Enamines", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Indolecarboxylic acids", "L-alpha-amino acids", "O-glycosyl compounds", "Organic oxides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyridinecarboxylic acids", "Secondary alcohols", "Tertiary alkylarylamines"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alpha-amino acid", "Alpha-amino acid or derivatives", "Amine", "Amino acid", "Amino acid or derivatives", "Aralkylamine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Enamine", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Indole or derivatives", "Indolecarboxylic acid", "Indolecarboxylic acid derivative", "L-alpha-amino acid", "Monosaccharide", "O-glycosyl compound", "Organic nitrogen compound", "Organic oxide", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyridine", "Pyridine carboxylic acid", "Pyridine carboxylic acid or derivatives", "Secondary alcohol", "Tertiary aliphatic/aromatic amine", "Tertiary amine"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Neobetanin 17-decarboxy-neobetaninNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC23H24N2O11504.138009601 Detailed Intervention Studies
Back