Korupensamine E
PubChem CID: 392425
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| Compound Synonyms | Korupensamine E, (1R,3R)-5-(5-hydroxy-4-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol, CHEMBL463502, NSC692903, NSC-692903, 191539-51-2 |
|---|---|
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3R)-5-(5-hydroxy-4-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C24H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFHOBLZGERHVHS-ZIAGYGMSSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.768 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.787 |
| Compound Name | Korupensamine E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 393.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 393.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 393.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.406770462068966 |
| Inchi | InChI=1S/C24H27NO4/c1-12-8-16-15(6-7-20(28-4)24(16)18(26)9-12)23-17-10-13(2)25-14(3)22(17)21(29-5)11-19(23)27/h6-9,11,13-14,25-27H,10H2,1-5H3/t13-,14-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C(=CC(=C2[C@H](N1)C)OC)O)C3=C4C=C(C=C(C4=C(C=C3)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ancistrocladus Korupensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all