4,5-Dioxodehydroasimilobine
PubChem CID: 10108434
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| Compound Synonyms | 4,5-Dioxodehydroasimilobine, 82644-81-3, NORARISTOLODIONE, 4,5-dioxodehydro asimilobine, CHEMBL390369, AKOS040734294, DA-49670 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H11NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPIKZASYTJSPJN-UHFFFAOYSA-N |
| Fcsp3 | 0.0588235294117647 |
| Logs | -6.708 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.794 |
| Compound Name | 4,5-Dioxodehydroasimilobine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 293.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 293.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.846132690909091 |
| Inchi | InChI=1S/C17H11NO4/c1-22-16-12(19)7-10-13-11(18-17(21)15(10)20)6-8-4-2-3-5-9(8)14(13)16/h2-7,19H,1H3,(H,18,21) |
| Smiles | COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fissistigma Balansae (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients