Pseudostrychnine
PubChem CID: 21723446
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| Compound Synonyms | Pseudostrychnine, 16-hydroxystrychnine, (-)-pseudostrychnine, CHEBI:132666, (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one, 465-62-3, 16-Hydroxystrychnidin-10-one, (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinolin-14-one, (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinoline-14-one, (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one, CHEMBL2164943, Strychnidin-10-one, 16-hydroxy-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 |
| Np Classifier Class | Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type |
| Deep Smiles | O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11cccccc6[C@@]9CCN[C@]5C%16)O))C%16 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O3 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCCFPODVEOBUMM-YOQTYQRRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.602 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.153 |
| Synonyms | (-)-pseudostrychnine, pseudo-strychnine, pseudostrychnine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)[C@@](C)(C)O, COC, cN(C)C(C)=O |
| Compound Name | Pseudostrychnine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3299608307692323 |
| Inchi | InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2/t13-,16-,18-,19-,20-,21+/m0/s1 |
| Smiles | C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@]2([C@@]61C7=CC=CC=C75)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Colubrina (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Strychnos Icaja (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Strychnos Malaccensis (Plant) Rel Props:Reference:ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042084