Marcanine A
PubChem CID: 10105653
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| Compound Synonyms | Marcanine A, 157463-84-8, 4-methyl-1H-benzo[g]quinoline-2,5,10-trione, Marcanin A, Griffiazanone B, CHEMBL473465, DTXSID301263892, 4-Methyl-1H-1-aza-2,9,10-anthracenetrione, 4-Methylbenzo[g]quinoline-2,5,10(1H)-trione, 4-Methylbenzo[g]quinoline-2,5,10(1H)-trione, 9CI, 4-methyl-1H,2H,5H,10H-benzo[g]quinoline-2,5,10-trione |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Description | Alkaloid from Annona glabra (pond apple). Marcanine A is found in alcoholic beverages and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-methyl-1H-benzo[g]quinoline-2,5,10-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C14H9NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYAHTYNHCVTZOK-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.794 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.998 |
| Synonyms | 4-Methyl-1H-1-aza-2,9,10-anthracenetrione, 4-Methylbenzo[g]quinoline-2,5,10(1H)-trione, 9CI, Griffiazanone B |
| Compound Name | Marcanine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 239.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 239.058 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 239.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.372659333333333 |
| Inchi | InChI=1S/C14H9NO3/c1-7-6-10(16)15-12-11(7)13(17)8-4-2-3-5-9(8)14(12)18/h2-6H,1H3,(H,15,16) |
| Smiles | CC1=CC(=O)NC2=C1C(=O)C3=CC=CC=C3C2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hura Crepitans (Plant) Rel Props:Source_db:npass_chem_all