Candicine
PubChem CID: 23135
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| Compound Synonyms | Candicine, 6656-13-9, Candicin, 2-(4-hydroxyphenyl)ethyl-trimethylazanium, 4-Hydroxy-N,N,N-trimethylbenzeneethanaminium, AMMONIUM, (p-HYDROXYPHENETHYL)TRIMETHYL-, BRN 4133224, Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl-, 5V2TJ5H9Z8, CHEBI:3350, DTXSID80901642, 2-(4-hydroxyphenyl)-N,N,N-trimethylethanaminium, 2-(4-hydroxyphenyl)ethyl-trimethyl-ammonium, MLS001048976, SMR000386994, UNII-5V2TJ5H9Z8, BENZENEETHANAMINIUM,4-HYDROXY-N,N,N-TRIMETHYL-, SCHEMBL9561478, CHEMBL1186075, BDBM73699, DTXCID50946020, cid_15127809, STL581350, AKOS030573561, NCGC00246201-01, [2-(4-hydroxyphenyl)ethyl]trimethylazanium, NS00094418, E87162, 2-(4-hydroxyphenyl)ethyl-trimethylazanium, iodide, 2-(4-hydroxyphenyl)ethyl-trimethyl-ammonium, iodide, 2-(4-hydroxyphenyl)ethyl-trimethyl-azanium, iodide, 2-(4-hydroxyphenyl)ethyl-trimethylammonium, iodide, Q5031710, Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylethylamines |
| Deep Smiles | Occcccc6))CC[N+]C)C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Candicine is a member of the class of compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Candicine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Candicine can be found in barley, which makes candicine a potential biomarker for the consumption of this food product. Candicine is a naturally occurring organic compound that is a quaternary ammonium salt with a phenethylamine skeleton. It is the N,N,N-trimethyl derivative of the well-known biogenic amine tyramine, and, being a natural product with a positively charged nitrogen atom in its molecular structure, it is classed as an alkaloid. Although it is found in a variety of plants, including barley, its properties have not been extensively studied with modern techniques. Candicine is toxic after parenteral administration, producing symptoms of neuromuscular blockade, further details are given in the "Pharmacology" section below . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenethylamines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxyphenyl)ethyl-trimethylazanium |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Superclass | Benzenoids |
| Subclass | Phenethylamines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18NO+ |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTOJXIKSKSASRB-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | 0.618 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.243 |
| Synonyms | 4-Hydroxy-N,N,N-trimethylbenzeneethanaminium, 4-Hydroxy-N,N,N-trimethylbenzeneethanaminium chloride, Ammonium, (p-hydroxyphenethyl)trimethyl-, Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl-, Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl- (9CI), Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl-, chloride, Candicin, Candicine, Candicine chloride, Candicine iodide, Maltoxin, N-candicine, candicine |
| Esol Class | Soluble |
| Functional Groups | C[N+](C)(C)C, cO |
| Compound Name | Candicine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.139 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 180.139 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 180.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.4242186615384616 |
| Inchi | InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1 |
| Smiles | C[N+](C)(C)CCC1=CC=C(C=C1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenethylamines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Kua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dendrolobium Triangulare (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Dolichandrone Stipulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Reference:ISBN:9780387706375