Pseudobrucine
PubChem CID: 3083630
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| Compound Synonyms | Pseudobrucine, 560-30-5, 16-Hydroxy-2,3-dimethoxystrychnidin-10-one, Strychnidin-10-one, 16-hydroxy-2,3-dimethoxy-, NSC 99794, (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10,11-dimethoxy-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, 16-Hydroxybrucine, CHEMBL2164941, CHEBI:132667 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.5 |
| 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 | COcccccc6OC))))N[C@@H][C@]5CCN[C@@]5O)C[C@@H][C@H]9[C@H]CC%13=O)))OCC=C7C%11 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| 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-10,11-dimethoxy-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 | False |
| Molecular Formula | C23H26N2O5 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNNROFOMHXIAMQ-UDSSAEOASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.682 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.054 |
| Synonyms | pseudobrucine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)[C@@](C)(C)O, COC, cN(C)C(C)=O, cOC |
| Compound Name | Pseudobrucine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| 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 | -3.5097140000000016 |
| Inchi | InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13-,18-,20-,21-,22-,23+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@]34CCN5[C@]3(C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O)OC |
| 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 Ignatii (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Strychnos Malaccensis (Plant) Rel Props:Reference:ISBN:9788185042053 - 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:Reference:ISBN:9788185042084