Dihydroyashabushiketol
PubChem CID: 10265808
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| Compound Synonyms | Dihydroyashabushiketol, 24192-01-6, (5S)-5-HYDROXY-1,7-DIPHENYLHEPTAN-3-ONE, MEGxp0_001146, CHEMBL5205193, ACon1_001038, CHEBI:228530, AKOS040735232, NCGC00169735-01, (S)-5-Hydroxy-1,7-diphenylheptan-3-one, Dihydroyashabushiketol, >=95% (LC/MS-ELSD) |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-hydroxy-1,7-diphenylheptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCNKTMMNRPJQHV-SFHVURJKSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.611 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.378 |
| Compound Name | Dihydroyashabushiketol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 282.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6717317428571423 |
| Inchi | InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m0/s1 |
| Smiles | C1=CC=C(C=C1)CC[C@@H](CC(=O)CCC2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amomum Longiligulare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Amomum Villosum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Amomum Xanthioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all