Clausamine E
PubChem CID: 10759519
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| Compound Synonyms | clausamine E, methyl 4-[(E)-3-hydroxy-3-methylbut-1-enyl]-1-methoxy-9H-carbazole-3-carboxylate, methyl 4-((E)-3-hydroxy-3-methylbut-1-enyl)-1-methoxy-9H-carbazole-3-carboxylate, CHEMBL1088635, 256222-01-2 |
|---|---|
| Topological Polar Surface Area | 71.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-[(E)-3-hydroxy-3-methylbut-1-enyl]-1-methoxy-9H-carbazole-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H21NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOGHABCCDYNZSW-MDZDMXLPSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.457 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.062 |
| Compound Name | Clausamine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2418242 |
| Inchi | InChI=1S/C20H21NO4/c1-20(2,23)10-9-12-14(19(22)25-4)11-16(24-3)18-17(12)13-7-5-6-8-15(13)21-18/h5-11,21,23H,1-4H3/b10-9+ |
| Smiles | CC(C)(/C=C/C1=C2C3=CC=CC=C3NC2=C(C=C1C(=O)OC)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all