Stenine
PubChem CID: 177761
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Stenine, Stenin, 16625-37-9, (1R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one, (-)-Stenine, (1R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo(7.6.1.04,16.011,15)hexadecan-13-one, DTXSID90937179, 8-Ethyl-11-methyldodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one, (7aR,8abeta,11abeta,11balpha,11cbeta)-8beta-Ethyltetradecahydro-11beta-methylfuro[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC4CCC(C2C1)C43 |
| Np Classifier Class | Stemona alkaloids |
| Deep Smiles | CC[C@H][C@@H]OC=O)[C@H][C@@H]5[C@@H][C@H][C@@H]9CCCCN7CC%10)))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Stemona alkaloids |
| Scaffold Graph Node Level | OC1CC2C(CC3CCCCN4CCC2C34)O1 |
| Classyfire Subclass | Stenine-type alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H27NO2 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC3CCCCN4CCC2C34)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROIHYOJMCBKEER-KRJCKNDRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.208 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.009 |
| Synonyms | stenine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(C)=O |
| Compound Name | Stenine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 277.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 277.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 277.4 |
| 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 |
| Esol | -3.5413792000000006 |
| Inchi | InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12+,13+,14+,15+,16-/m0/s1 |
| Smiles | CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](CC3)[C@@H]4[C@H]1OC(=O)[C@H]4C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Stellaria Media (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Reference:ISBN:9788185042053