6-(4,5-Dihydroxy-4-methylcyclohex-2-EN-1-YL)-2-methylhept-2-EN-4-one
PubChem CID: 14287395
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| Compound Synonyms | SCHEMBL21786526, CHEBI:167989, CFA21486, 6-(4,5-DIHYDROXY-4-METHYLCYCLOHEX-2-EN-1-YL)-2-METHYLHEPT-2-EN-4-ONE |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Description | Constituent of Curcuma xanthorrhiza (Java turmeric). Bisacurone B is found in herbs and spices, beverages, and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QJOWFYQIUZMPRY-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.452 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.55 |
| Synonyms | Bisacurone B, Bisacurone A, Bisacurone C, Bisacurone |
| Compound Name | 6-(4,5-Dihydroxy-4-methylcyclohex-2-EN-1-YL)-2-methylhept-2-EN-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3249948 |
| Inchi | InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3 |
| Smiles | CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all