Mexicanine E
PubChem CID: 319598
Connections displayed (default: 10).
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| Compound Synonyms | Mexicanine E, MEXICANIN-E, NSC264054, CHEMBL2000938, DTXSID20974855, NSC-264054, NCI60_002114, 5-methyl-1-methylene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione, 8-Methyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione, Azuleno[6,5-b]furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-8-methyl-3-methylene-, [3aR-(3a.alpha.,4a.alpha.,7a.alpha.,8.beta.,9a.alpha.)]-, Azuleno[6,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-8-methyl-3-methylene-, [3aR-(3a.alpha.,4a.alpha.,7a.alpha.,8.alpha.,9a.alpha.)]-, Azuleno[6,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-8-methyl-3-methylene-, [3aR-(3a.alpha.,4a.alpha.,7a.alpha.,8.beta.,9a.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C14H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQOWVFHMXITOCQ-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.718 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.027 |
| Compound Name | Mexicanine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5590298000000002 |
| Inchi | InChI=1S/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3 |
| Smiles | CC1CC2C(CC3C1C=CC3=O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Mexicanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all