Capsaicin
precursor
Showing entry for Capsaicin
Identification
- PhytoHub ID
- PHUB001417
- Name
- Capsaicin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 305.418
- Monoisotopic Mass
- 305.199093733
- Chemical Formula
- C18H27NO3
- IUPAC Name
- (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
- InChI Key
- YKPUWZUDDOIDPM-SOFGYWHQSA-N
- InChI Identifier
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
- SMILES
COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1
- Structure
Structure for Capsaicin
Calculated Properties
- Solubility (ALOGPS)
- 8.41e-03 g/l
- LogS (ALOGPS)
- -4.56
- LogP (ALOGPS)
- 3.80
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 9
- Polar Surface Area
- 58.56
- Refractivity
- 90.31740000000002
- Polarizability
- 36.32071594844231
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.4201007817371583
- pKa (strongest acidic)
- 9.92869171622554
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "N-acyl amines", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Phenoxy compounds", "Secondary carboxylic acid amides"]
- External Descriptor Annotations
- ["Capsaicinoids and derivatives", "capsaicinoid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Ether", "Fatty acyl", "Fatty amide", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "N-acyl-amine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol ether", "Phenoxy compound", "Secondary carboxylic acid amide"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show | |
| Hot chili (Capsicum annuum, C. frutescens) | Vegetables, Fruit vegetables | Publications | Show | |
| Paprika | Herbs and Spices | Show |
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