Brucine N-oxide hydrate
PubChem CID: 11122452
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| Compound Synonyms | Brucine N-oxide, Brucine N-oxide hydrate, Brucine-N-Oxide, CHEMBL343357, (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-6-oxido-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-6-ium-14-one, 241-328-6 |
|---|---|
| Topological Polar Surface Area | 66.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | O42275, P81908 |
| Iupac Name | (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-6-oxido-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-6-ium-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHHQMKWPZAYIAE-AWRJASDASA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -1.702 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.443 |
| Compound Name | Brucine N-oxide hydrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.184 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6655140000000017 |
| Inchi | InChI=1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+,25?/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)[O-])OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all