Mitibetaimol A
PubChem CID: 139584287
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| Compound Synonyms | Mitibetaimol A, Mitissimol A, CHEBI:201274, (2E,6E,8R,10E)-8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,6E,8R,10E)-8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXEHDVGCVODKBI-VUKKCRPLSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.504 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.202 |
| Compound Name | Mitibetaimol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.0758018 |
| Inchi | InChI=1S/C15H22O2/c1-11-6-5-7-12(2)13(16)8-9-15(3,4)14(17)10-11/h7-10,14,17H,5-6H2,1-4H3/b9-8+,11-10+,12-7+/t14-/m1/s1 |
| Smiles | C/C/1=C\[C@H](C(/C=C/C(=O)/C(=C/CC1)/C)(C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Source_db:cmaup_ingredients