Teclenone A
PubChem CID: 637008
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| Compound Synonyms | Teclenone A, 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one, 1alpha-(1-Oxo-2-methylpropyl)-3aalpha-methyl-7-methyleneoctahydroinden-4alpha-ol, 1-(4-Hydroxy-3a-methyl-7-methylene-octahydro-inden-1-yl)-2-methyl-propan-1-one, 1-propanone, 2-methyl-1-[(1S,3aS,4S,7aS)-octahydro-4-hydroxy-3a-methyl-7-methylene-1H-inden-1-yl]-, rel-1-[(1R,3aR,4R,7aR)-4-hydroxy-3a-methyl-7-methyleneoctahydro-1H-inden-1-yl]-2-methylpropan-1-one, 1-((1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-2-methylpropan-1-one, 1-propanone, 2-methyl-1-((1S,3aS,4S,7aS)-octahydro-4-hydroxy-3a-methyl-7-methylene-1H-inden-1-yl)-, rel-1-((1R,3aR,4R,7aR)-4-hydroxy-3a-methyl-7-methyleneoctahydro-1H-inden-1-yl)-2-methylpropan-1-one, CHEMBL493407, 1alpha-(1-oxo-2-Methylpropyl)-3abeta-methyl-7-methyleneoctahydroinden-4beta-ol, 473451-39-7 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1S,3aS,4S,7aS)-4-hydroxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQRJYRPZPATIRR-RMRHIDDWSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Teclenone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6791009999999997 |
| Inchi | InChI=1S/C15H24O2/c1-9(2)14(17)11-7-8-15(4)12(16)6-5-10(3)13(11)15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13+,15+/m0/s1 |
| Smiles | CC(C)C(=O)[C@H]1CC[C@]2([C@@H]1C(=C)CC[C@@H]2O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vepris Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients