Dioncophylline A
PubChem CID: 443773
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| Compound Synonyms | Dioncophylline A, 60142-17-8, CHEBI:31504, (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol, CHEMBL410597, CHEBI:66272, DTXSID20975569, 8-Isoquinolinol, 7-(4,5-dimethoxy-2-methyl-1-naphthalenyl)-1,2,3,4-tetrahydro-1,3-dimethyl-, (1R,3R,7S)-, 8-Isoquinolinol, 7-(4,5-dimethoxy-2-methyl-1-naphthalenyl)-1,2,3,4-tetrahydro-1,3-dimethyl-, stereoisomer, 7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol |
|---|---|
| Topological Polar Surface Area | 50.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C24H27NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MXIZZLBQRBAZEX-HUUCEWRRSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -6.133 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.765 |
| Compound Name | Dioncophylline A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 377.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 377.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.548957942857142 |
| Inchi | InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15-/m1/s1 |
| Smiles | C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)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