(+)-Boscialin
PubChem CID: 10846879
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| Compound Synonyms | (+)-boscialin, (E)-4-((1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-one, (E)-4-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one, CHEMBL476005 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-4-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C13H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CWLKAPCFJXJCEO-JFALBFGYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.139 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.853 |
| Compound Name | (+)-Boscialin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8860591999999996 |
| Inchi | InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3/b6-5+/t9-,11+,13-/m0/s1 |
| Smiles | C[C@H]1C[C@H](CC([C@@]1(/C=C/C(=O)C)O)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all