Dioscorine
PubChem CID: 442635
Connections displayed (default: 10).
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| Compound Synonyms | DIOSCORINE, 3329-91-7, UNII-Q4HFK9JJ1M, Q4HFK9JJ1M, DIOSCOREINUM, HSDB 3481, NSC 107662, DTXSID00877299, NSC-107662, Spiro(2-azabicyclo(2.2.2)octane-5,2'-(2H)pyran)-6'(3'H)-one, 2,4'-dimethyl-, (1R-(1alpha,4alpha,5alpha))-, NSC107662, C10142, DIOSCORINE [MI], DIOSCORINE [HSDB], DIOSCOREINUM [HPUS], CHEBI:4628, SCHEMBL4899363, DTXCID701015378, FD71733, Q27106423, (1R-(1.ALPHA.,4.ALPHA.,5.ALPHA.))-2,4'-DIMETHYLSPIRO(2-AZABICYCLO(2.2.2)OCTANE-5,2'-(2H)PYRAN)-6'(3'H)-ONE, (1R-(1alpha,4alpha,5alpha))-2,4'-DIMETHYLSPIRO(2-AZABICYCLO(2.2.2)OCTANE-5,2'-(2H)PYRAN)-6'(3'H)-ONE |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C13H19NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBQKKTNDAXVYGX-WZRBSPASSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -1.157 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.683 |
| Compound Name | Dioscorine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 221.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 221.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1318599999999996 |
| Inchi | InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13+/m1/s1 |
| Smiles | CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all