Penicidone A
PubChem CID: 24761000
Connections displayed (default: 10).
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| Compound Synonyms | Penicidone A, CHEBI:211367, 5-[(1R)-5,7-dimethoxy-3-oxo-1H-2-benzouran-1-yl]-2-[(E)-prop-1-enyl]-1H-pyridin-4-one, (r,e)-5-(5,7-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)2-(prop-1-enyl)pyridin-4(1h)-one |
|---|---|
| Topological Polar Surface Area | 73.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(1R)-5,7-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-2-[(E)-prop-1-enyl]-1H-pyridin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHRYRCYSKWAFFV-BDUNBXCCSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.394 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.384 |
| Compound Name | Penicidone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 327.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 327.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2623832 |
| Inchi | InChI=1S/C18H17NO5/c1-4-5-10-6-14(20)13(9-19-10)17-16-12(18(21)24-17)7-11(22-2)8-15(16)23-3/h4-9,17H,1-3H3,(H,19,20)/b5-4+/t17-/m0/s1 |
| Smiles | C/C=C/C1=CC(=O)C(=CN1)[C@H]2C3=C(C=C(C=C3OC)OC)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arabidopsis Lyrata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Betula Davurica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cajanus Cajan (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Aellenii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Liabum Bourgeaui (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pluchea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Poterium Sanguisorba (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Pristimera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Prunus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Quercus Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sinocrassula Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Thapsia Transtagana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Thryptomene Kochii (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Toxicopueraria Peduncularis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Uncaria Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Valeriana Cardamines (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Viburnum Rhytidophyllum (Plant) Rel Props:Source_db:cmaup_ingredients