Cibarin
PubChem CID: 322363
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC279516, Cibarin, DTXSID10960363, NSC-279516, 1,6-Bis-O-(3-nitropropanoyl)hexopyranose |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate |
| Prediction Hob | 1.0 |
| Xlogp | -2.5 |
| Molecular Formula | C12H18N2O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUSAAHYGRLPDMQ-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.622 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.512 |
| Compound Name | Cibarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.086 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.086 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 382.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.10347639999999925 |
| Inchi | InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2 |
| Smiles | C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)OC(=O)CC[N+](=O)[O-])O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Cibarius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Flexuosus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients