Alstilobanine A
PubChem CID: 24882591
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| Compound Synonyms | Alstilobanine A, methyl (4aR,5S,11R,11aR)-11a-hydroxy-5-(hydroxymethyl)-11-methyl-2,3,4,4a,6,11-hexahydro-1H-pyrido[4,3-b]carbazole-5-carboxylate, methyl (4aR,5S,11R,11aR)-11a-hydroxy-5-(hydroxymethyl)-11-methyl-2,3,4,4a,6,11-hexahydro-1H-pyrido(4,3-b)carbazole-5-carboxylate, CHEMBL457054 |
|---|---|
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (4aR,5S,11R,11aR)-11a-hydroxy-5-(hydroxymethyl)-11-methyl-2,3,4,4a,6,11-hexahydro-1H-pyrido[4,3-b]carbazole-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C19H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VDOQDOXJVIKQNH-KLRFSYFPSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.102 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.236 |
| Compound Name | Alstilobanine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4028482 |
| Inchi | InChI=1S/C19H24N2O4/c1-11-15-12-5-3-4-6-13(12)21-16(15)18(10-22,17(23)25-2)14-7-8-20-9-19(11,14)24/h3-6,11,14,20-22,24H,7-10H2,1-2H3/t11-,14-,18+,19-/m1/s1 |
| Smiles | C[C@@H]1C2=C([C@@]([C@@H]3[C@]1(CNCC3)O)(CO)C(=O)OC)NC4=CC=CC=C42 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all