Curcumenone
PubChem CID: 14632994
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| Compound Synonyms | Curcumenone, 100347-96-4, 1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one, HUZJLWLCLJEXEL-UHFFFAOYSA-N, Bicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)-, Bicyclo[4.1.0]heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)-, (1S,6R,7R)-1-Methyl-7-(3-oxobutyl)-4-(propan-2-ylidene)bicyclo[4.1.0]heptan-3-one, Bicyclo[4.1.0]heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, [1S-(1.alpha.,6.alpha.,7.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of the crude drug zedoary (Curcuma zedoaria). Curcumenone is found in turmeric. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HUZJLWLCLJEXEL-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.49 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.848 |
| Synonyms | Curcumenone |
| Substituent Name | Carabrane sesquiterpenoid, Sesquiterpenoid, Cyclohexanone, Cyclic ketone, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homopolycyclic compound |
| Compound Name | Curcumenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -2.6132018 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3 |
| Smiles | CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients