Thalictroidine
PubChem CID: 10489834
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| Compound Synonyms | Thalictroidine, Thalichroidine, CHEMBL451122, SCHEMBL20138479, CHEBI:184253, DTXSID501195493, 248259-06-5, 4'-Hydroxy-2-(1-methylpiperidin-2-yl)acetophenone, 1-(4-hydroxyphenyl)-2-(1-methylpiperidin-2-yl)ethanone, 1-(4-hydroxyphenyl)-2-(1-methylpiperidin-2-yl)ethan-1-one, Ethanone, 1-(4-hydroxyphenyl)-2-(1-methyl-2-piperidinyl)- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Alkaloid from the rhizomes of Caulophyllum thalictroides (blue cohosh). Thalictroidine is found in coffee and coffee products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxyphenyl)-2-(1-methylpiperidin-2-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C14H19NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DZUIOQIFAIDHJH-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.123 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.648 |
| Synonyms | 4'-Hydroxy-2-(1-methylpiperidin-2-yl)acetophenone, Thalictroidine |
| Compound Name | Thalictroidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 233.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 233.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6916046705882355 |
| Inchi | InChI=1S/C14H19NO2/c1-15-9-3-2-4-12(15)10-14(17)11-5-7-13(16)8-6-11/h5-8,12,16H,2-4,9-10H2,1H3 |
| Smiles | CN1CCCCC1CC(=O)C2=CC=C(C=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all