Protostrychnine
PubChem CID: 124079393
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| Compound Synonyms | Protostrychnine, CHEBI:132663, (3aR,11R,11aR,11bS,12R,13aS,14E)-11-hydroxy-14-(2-hydroxyethylidene)-2,3,10,11,11a,12,13,13a-octahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one, (1R,11R,12R,13R,14E,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6-trien-9-one, (1R,11R,12R,13R,14E,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one, (3aR,11R,11aR,11bS,12R,13aS,14E)-11-hydroxy-14-(2-hydroxyethylidene)-2,3,10,11,11a,12,13,13a-octahydro-9H,11bH-1,12-ethanopyrido(1,2,3-lm)pyrrolo(2,3-d)carbazol-9-one, 71610-48-5 |
|---|---|
| Topological Polar Surface Area | 64.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,11R,12R,13R,14E,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBCAPJGELHAUQV-WNUJMAAFSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.937 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.134 |
| Compound Name | Protostrychnine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6716600307692313 |
| Inchi | InChI=1S/C21H24N2O3/c24-8-5-12-11-22-7-6-21-14-3-1-2-4-15(14)23-18(26)10-16(25)19(20(21)23)13(12)9-17(21)22/h1-5,13,16-17,19-20,24-25H,6-11H2/b12-5-/t13-,16+,17-,19-,20-,21+/m0/s1 |
| Smiles | C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@@H]3[C@@H](CC(=O)N5C6=CC=CC=C46)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Icaja (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients