Boydone B
PubChem CID: 73346125
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| Compound Synonyms | Boydone B, (4R,5S)-2-[(2S)-butan-2-yl]-5-ethyl-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one, (4R,5S)-2-((2S)-butan-2-yl)-5-ethyl-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one, CHEMBL2417570, CHEBI:223679 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,5S)-2-[(2S)-butan-2-yl]-5-ethyl-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C13H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UOZDDNRMIPAGFH-AQUOVQTQSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.829 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.149 |
| Compound Name | Boydone B |
| 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 | 0.0 |
| Esol | -2.2895591999999994 |
| Inchi | InChI=1S/C13H22O3/c1-6-8(3)9-10(16-5)12(15)13(4,7-2)11(9)14/h8,12,15H,6-7H2,1-5H3/t8-,12-,13+/m0/s1 |
| Smiles | CC[C@H](C)C1=C([C@@H]([C@](C1=O)(C)CC)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sarcomelicope Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all