4-Hydroxystrychnine
PubChem CID: 211181
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| Compound Synonyms | 4-Hydroxystrychnidin-10-one, 22595-26-2, 4-Hydroxystrychnine, Strychnidin-10-one, 4-hydroxy-, Strychnine, 4-hydroxy-, DTXSID80945248 |
|---|---|
| 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 | Strychnos type |
| Deep Smiles | O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11ccO)cccc6C9CCN[C@H]5C%16))C%16 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,5aS,13aS,15aS,15bR)-12-hydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-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 | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O3 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZPSURVTGWFING-BEONAWIISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.007 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.107 |
| Synonyms | 4-hydroxy strychnine, 4-hydroxystrychnine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, COC, cN(C)C(C)=O, cO |
| Compound Name | 4-Hydroxystrychnine |
| 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 | -3.1724608307692312 |
| Inchi | InChI=1S/C21H22N2O3/c24-14-3-1-2-13-19(14)23-17(25)9-15-18-12-8-16-21(13,20(18)23)5-6-22(16)10-11(12)4-7-26-15/h1-4,12,15-16,18,20,24H,5-10H2/t12-,15-,16-,18-,20-,21?/m0/s1 |
| Smiles | C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2C61C7=C5C(=CC=C7)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 Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 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 Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all