PhytoHub: Showing entry for 2,17-didecarboxy-neobetanin

2,17-didecarboxy-neobetanin

Identification

PhytoHub ID

PHUB000419

Name

2,17-didecarboxy-neobetanin

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

852290-55-2

Average Mass

462.455

Monoisotopic Mass

462.163830425

Chemical Formula

C₂₂H₂₆N₂O₉

IUPAC Name

4-[(1E)-2-(6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,3a,7a-tetrahydro-1H-indol-1-yl)ethenyl]pyridine-2-carboxylic acid

InChI Key

OUFNNXJRFIGQFM-RXHCNIIASA-N

InChI Identifier

InChI=1S/C22H26N2O9/c25-10-17-18(27)19(28)20(29)22(33-17)32-16-8-12-3-6-24(14(12)9-15(16)26)5-2-11-1-4-23-13(7-11)21(30)31/h1-2,4-5,7-9,12,14,17-20,22,25-29H,3,6,10H2,(H,30,31)/b5-2+/t12?,14?,17-,18-,19+,20-,22?/m1/s1

SMILES

OC[C@H]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC=C4)C(O)=O)C3C=C2O)[C@H](O)[C@@H](O)[C@@H]1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.26e+00 g/l
LogS (ALOGPS): -2.31
LogP (ALOGPS): -0.81
Hydrogen Acceptors: 11
Hydrogen Donors: 6
Rotatable Bond Count: 6
Polar Surface Area: 173.04
Refractivity: 116.20739999999995
Polarizability: 46.54020437320693
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): 7.213232213045055
pKa (strongest acidic): 0.7047682477383252
Number of Rings: 4
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

ReSpect: 007213

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 Phytochemical	Family	Class	Sub-class
Neobetanin	N-containing compounds	Alkaloids	Betalains	Show 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: O-glycosyl compounds
Alternative Parent Names: ["Acetals", "Amino acids", "Azacyclic compounds", "Carboxylic acids", "Enamines", "Enols", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Indoles and derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyridinecarboxylic acids", "Pyrrolidines", "Secondary alcohols", "Trialkylamines"]
External Descriptor Annotations: Not Available
Substituent Names: ["Acetal", "Alcohol", "Amine", "Amino acid", "Amino acid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Carboxylic acid", "Carboxylic acid derivative", "Enamine", "Enol", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Indole or derivatives", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glycosyl compound", "Organic nitrogen compound", "Organic oxide", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Pyridine", "Pyridine carboxylic acid", "Pyridine carboxylic acid or derivatives", "Pyrrolidine", "Secondary alcohol", "Tertiary aliphatic 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 Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Neobetanin		2,17-didecarboxy-neobetanin	human rat	plasma, urine	unknown	Not Available	Not Available	Not Available	C₂₂H₂₆N₂O₉	462.163830425	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 2,17-didecarboxy-neobetanin