8-Oxocanadine
PubChem CID: 470418
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 8-oxocanadine, CHEMBL518062, O-Methyl-8-oxotetrahydrothalifendine |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DESORMZUMYIKSG-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.665 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.955 |
| Compound Name | 8-Oxocanadine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9603572615384617 |
| Inchi | InChI=1S/C20H19NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,8-9,14H,5-7,10H2,1-2H3 |
| Smiles | COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2=O)OCO5)C=C1)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Canadensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Asarum Canadensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Collinsonia Canadensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dicentra Canadensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Hydrastis Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lactuca Canadensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Sambucus Canadensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Sanguinaria Canadensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Solidago Canadensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Reference: