Vincamajine
PubChem CID: 46229135
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| Compound Synonyms | Vincamajine, CHEMBL607365, BDBM50480325 |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9S,10S,12S,13Z,16S,17S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOUQNGAJTIRQPP-PRDXYIPKSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.077 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.653 |
| Compound Name | Vincamajine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.461202644444445 |
| Inchi | InChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/b12-4+/t14-,16-,17-,18+,19?,21+,22-/m0/s1 |
| Smiles | C/C=C/1\CN2[C@H]3C[C@@H]1[C@@]4([C@@H]2C[C@@]5([C@@H]3N(C6=CC=CC=C65)C)C4O)C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients