Brucine N-oxide
PubChem CID: 21123938
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| Compound Synonyms | Brucine N-oxide, GTPL343, SCHEMBL15348565, Q27075540, (1S,11S,17R,18S,20R,21R,22S)-4,5-dimethoxy-9-oxo-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2(7),3,5,14-tetraen-17-ium-17-olate, (4Ar,5aS,6R,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 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 |
| Np Classifier Class | Strychnos type |
| Deep Smiles | COcccccc6OC))))N[C@@H][C@]5CC[N@@+][C@H]5C[C@@H][C@H]9[C@H]CC%13=O)))OCC=C7C%11))))))))))[O-] |
| 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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aR,5aS,6R,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 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26N2O5 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC=C3C[NH+]4CCC56c7ccccc7N1C5C2C3CC46 |
| Inchi Key | HHHQMKWPZAYIAE-WAIXHZNCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | brucine n-oxide, brucine-n-oxide, n-oxide of brucine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC, C[N@@+](C)(C)[O-], cN(C)C(C)=O, cOC |
| Compound Name | Brucine N-oxide |
| Exact Mass | 410.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.184 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| 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 Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138