Tanakine
PubChem CID: 57357311
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| Compound Synonyms | TANAKINE, 1-(1H-INDOL-3-YL)-3-METHYLBUTANE-2,3-DIOL, 106449-15-4, DTXSID60723627, CHEBI:179206, 1-(1H-Indol-3-yl)-3-methyl-2,3-butanediol, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | OCCO)C)C))Ccc[nH]cc5cccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Alkaloid from the stems of Limonia acidissima (wood apple). Tanakine is found in beverages and fruits. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 242.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1H-indol-3-yl)-3-methylbutane-2,3-diol |
| Nih Violation | False |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H17NO2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | JPRWHAIHJJJQTF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-(1H-Indol-3-yl)-3-methyl-2,3-butanediol, 9CI, 1-(1H-indol-3-yl)-3-Methyl-2,3-butanediol, 9ci, (+)- tanakine |
| Substituent Name | Indole, Benzenoid, Substituted pyrrole, Heteroaromatic compound, Tertiary alcohol, Pyrrole, Secondary alcohol, 1,2-diol, Azacycle, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, c[nH]c |
| Compound Name | Tanakine |
| Kingdom | Organic compounds |
| Exact Mass | 219.126 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 219.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 219.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H17NO2/c1-13(2,16)12(15)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-16H,7H2,1-2H3 |
| Smiles | CC(C)(C(CC1=CNC2=CC=CC=C21)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-alkylindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9788171360536