Tabersoninium(1+)
PubChem CID: 25201472
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| Compound Synonyms | tabersoninium(1+), (-)-Tabersonine, tabersoninium, tabersonine cation, tabersonine(1+), tabersoninium cation, CHEBI:57893, Q27125039, methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidin-9-ium-3-carboxylate, methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate |
|---|---|
| Topological Polar Surface Area | 42.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C21H25N2O2+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNGGIPWAZSFKCN-ACRUOGEOSA-O |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.007 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.441 |
| Compound Name | Tabersoninium(1+) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.192 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 337.192 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 337.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.034846600000002 |
| Inchi | InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients