(4S)-Dihydrocurcumenone
PubChem CID: 78178011
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| Compound Synonyms | Dihydrocurcumenone, (4S)-Dihydrocurcumenone, 4S-Dihydrocurcumenone, CHEBI:173705, 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC2CC1C |
| Np Classifier Class | Carabrane sesquiterpenoids |
| Deep Smiles | CCCCCCC3C)CC=O)C=CC)C))C6)))))))))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of zedoary (Curcuma zedoaria). |
| Scaffold Graph Node Level | CC1CC2CC2CC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C=C1CC2CC2CC1=O |
| Inchi Key | OQZCUYXRSFWCJU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4S-Dihydrocurcumenone, dihydrocurcumenone |
| Substituent Name | Carabrane sesquiterpenoid, Sesquiterpenoid, Cyclohexanone, Cyclic ketone, Secondary alcohol, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic homopolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CO |
| Compound Name | (4S)-Dihydrocurcumenone |
| Kingdom | Organic compounds |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h10,12-13,16H,5-8H2,1-4H3 |
| Smiles | CC(CCC1C2C1(CC(=O)C(=C(C)C)C2)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference:ISBN:9788172362133