Ineketone
PubChem CID: 188456
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| Compound Synonyms | Ineketone, 62574-18-9, (4aS,4bS,5S,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-3,4,4a,5,6,10-hexahydro-2H-phenanthren-9-one, C09110, CHEBI:5920, DTXSID00978154, 5,11-Dihydroxyrosa-8(14),15-dien-7-one, Q27106929 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Description | Isolated from Oryza sativa (rice). Ineketone is found in cereals and cereal products and rice. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,4bS,5S,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-3,4,4a,5,6,10-hexahydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWRPYSJNBVBIRP-FLFBIERCSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.238 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.703 |
| Synonyms | Ineketone |
| Compound Name | Ineketone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9408334 |
| Inchi | InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1 |
| Smiles | C[C@]1(C[C@@H]([C@]2([C@@H]3CCCC([C@]3(CC(=O)C2=C1)O)(C)C)C)O)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all