Curcumadionol
PubChem CID: 73356517
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| Compound Synonyms | CURCUMADIONOL, 1235984-45-8, 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one, CHEMBL2386520, AKOS040736116, FS-7877 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJOGLHNZNCCGQF-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -1.979 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.342 |
| Compound Name | Curcumadionol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.24092582222222225 |
| Inchi | InChI=1S/C15H20O3/c1-10-9-14(17)13(15(3,4)18)8-7-12(10)6-5-11(2)16/h7-9,18H,5-6H2,1-4H3 |
| Smiles | CC1=CC(=O)C(=CC=C1CCC(=O)C)C(C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all