Bemadienolide
PubChem CID: 12300028
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| Compound Synonyms | bemadienolide, (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-1H-benzo(e)(2)benzofuran-3-one, (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3-one, (+)-Bemadienolide, CHEMBL385842, 24173-65-7, AK-025/40890508 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQJQVMRLNOWNDT-SWLSCSKDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Bemadienolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5358025999999994 |
| Inchi | InChI=1S/C15H20O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5-6,12H,4,7-9H2,1-3H3/t12-,15+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1C=CC3=C2COC3=O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients