Arecoline
precursor
Showing entry for Arecoline
Identification
- PhytoHub ID
- PHUB000837
- Name
- Arecoline
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 63-75-2
- Average Mass
- 155.197
- Monoisotopic Mass
- 155.094628663
- Chemical Formula
- C8H13NO2
- IUPAC Name
- methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate
- InChI Key
- HJJPJSXJAXAIPN-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
- SMILES
COC(=O)C1=CCCN(C)C1
- Structure
Structure for Arecoline
Calculated Properties
- Solubility (ALOGPS)
- 4.46e+02 g/l
- LogS (ALOGPS)
- 0.46
- LogP (ALOGPS)
- 0.55
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 29.54
- Refractivity
- 43.861000000000004
- Polarizability
- 17.102589891339612
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 8.225681392301013
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 2230
- ChEBI
- 2814
- Chemistry Dashboard
- DTXSID3022617
- KNApSAcK
- C00002020
- MetaboLights
- MTBLC2814
- FooDB (Compounds)
- FDB002198
- PeakForestCompound
- 000637
- HMDB
- HMDB0030353
- Wikipedia
- Arecoline
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Pyrrolidine and piperidine alkaloids
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Alkaloid metabolites
- Metabolite Sub-class
- Pyrrolidines and piperidines (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Arecoline | N-containing compounds | Alkaloids | Pyrrolidine and piperidine alkaloids | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Not Available
- Super-class
- Alkaloids and derivatives
- Sub-class
- Not Available
- Direct Parent Name
- Alkaloids and derivatives
- Alternative Parent Names
- ["Amino acids and derivatives", "Azacyclic compounds", "Carbonyl compounds", "Enoate esters", "Hydrocarbon derivatives", "Hydropyridines", "Methyl esters", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds", "Trialkylamines"]
- External Descriptor Annotations
- ["Pyridine alkaloids", "enoate ester", "methyl ester", "pyridine alkaloid", "tetrahydropyridine"]
- Substituent Names
- ["Aliphatic heteromonocyclic compound", "Alkaloid or derivatives", "Alpha,beta-unsaturated carboxylic ester", "Amine", "Amino acid or derivatives", "Azacycle", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Enoate ester", "Hydrocarbon derivative", "Hydropyridine", "Methyl ester", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Tertiary aliphatic amine", "Tertiary amine"]
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found