Mitissimols C
PubChem CID: 15939741
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| Compound Synonyms | Mitissimols C, Mitibetaimol C, Mitissimol C, CHEBI:198285, (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one, InChI=1/C15H22O3/c1-10-7-12(16)9-11(2)13(17)5-6-15(3,4)14(18)8-10/h5-6,8-9,12,14,16,18H,7H2,1-4H3/b6-5+,10-8+,11-9+/t12-,14+/m0/s |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVVLNRSGNUTYNS-XKLHFPRASA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.687 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.884 |
| Compound Name | Mitissimols C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.4756956 |
| Inchi | InChI=1S/C15H22O3/c1-10-7-12(16)9-11(2)13(17)5-6-15(3,4)14(18)8-10/h5-6,8-9,12,14,16,18H,7H2,1-4H3/b6-5+,10-8+,11-9+/t12-,14+/m0/s1 |
| Smiles | C/C/1=C\[C@H](C(/C=C/C(=O)/C(=C/[C@H](C1)O)/C)(C)C)O |
| Nring | 6.0 |
| 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