Boscialin
PubChem CID: 6442487
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| Compound Synonyms | BOSCIALIN, 129277-03-8, (E)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one, CHEMBL517695, HY-N10102, AKOS040762595, 3-Buten-2-one, 4-((1S, 4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl)-, (3E)-, DA-61845, CS-0255571, 3-BUTEN-2-ONE,4-[(1S,4S,6R)-1,4-DIHYDROXY-2,2,6-TRIMETHYLCYCLOHEXYL]-, (3E)- |
|---|---|
| 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-[(1S,4S,6R)-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-SGEPYOGPSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.075 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.228 |
| 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-/m1/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 Leucas Lanata (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Millettia Pachycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Source_db:npass_chem_all