Identification

PhytoHub ID
PHUB000828
Name
Gentianine
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
175.187
Monoisotopic Mass
175.063328534
Chemical Formula
C10H9NO2
IUPAC Name
5-ethenyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-one
InChI Key
DFNZYFAJQPLJFI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2
SMILES
C=CC1=C2CCOC(=O)C2=CN=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.94e+01 g/l
LogS (ALOGPS)
-0.96
LogP (ALOGPS)
1.01
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
39.19
Refractivity
48.92230000000001
Polarizability
17.60961452681183
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
3.0113062502608607
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Miscellaneous alkaloids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Pyranopyridines
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Pyranopyridines
Alternative Parent Names
["Azacyclic compounds", "Carboxylic acid esters", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Pyridinecarboxylic acids"]
External Descriptor Annotations
["lactone", "pyranopyridine", "pyridine alkaloid"]
Substituent Names
["Aromatic heteropolycyclic compound", "Azacycle", "Carboxylic acid derivative", "Carboxylic acid ester", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Pyranopyridine", "Pyridine", "Pyridine carboxylic acid"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

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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