Garcinielliptone O
PubChem CID: 11246286
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| Compound Synonyms | GARCINIELLIPTONE O, CHEMBL521127, 798570-69-1, methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C24H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUEQVSOMWQRMBH-YDIMBITNSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.002 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.706 |
| Compound Name | Garcinielliptone O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7339968 |
| Inchi | InChI=1S/C24H38O4/c1-15(2)10-11-18-14-24(22(27)28-9,13-12-16(3)4)21(26)19(23(18,7)8)20(25)17(5)6/h10,12,17-19H,11,13-14H2,1-9H3/t18-,19+,24-/m1/s1 |
| Smiles | CC(C)C(=O)[C@H]1C(=O)[C@](C[C@H](C1(C)C)CC=C(C)C)(CC=C(C)C)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all