Dioncopeltine A
PubChem CID: 185971
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| Compound Synonyms | Dioncopeltine A, Triphyopeltine, 60158-81-8, (1R,3R)-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol, CHEBI:31503, (1R,3R)-7-(5-hydroxy-2-(hydroxymethyl)-4-methoxynaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol, CHEMBL222805, DTXSID60975583, Q27104193, 7-[5-hydroxy-2-(hydroxymethyl)-4-methoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol |
|---|---|
| Topological Polar Surface Area | 82.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3R)-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C23H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZQSUAGVTKAZDJV-CHWSQXEVSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -3.225 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.813 |
| Compound Name | Dioncopeltine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 379.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 379.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.572033942857144 |
| Inchi | InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/t12-,13-/m1/s1 |
| Smiles | C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3CO)OC)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triphyophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all