4a,5-Dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID: 12309917
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| Compound Synonyms | 4a,5-Dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one, DIS. A. 2, (+)-Eremophil-7(11)-en-8-one, 2,2'-((3-Methyl-4-(phenylazo)phenyl)imino)bis-Ethanol |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Constituent of Petasites japonicus (sweet coltsfoot). Fukinone is found in burdock, giant butterbur, and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 4.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMLGXKHWABZSIS-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.075 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.23 |
| Synonyms | (+)-Eremophil-7(11)-en-8-one, 2,2'-((3-Methyl-4-(phenylazo)phenyl)imino)bis-ethanol, 2,2'-((3-Methyl-4-(phenylazo)phenyl)imino)bisethanol, Dis. a. 2, Fukinone |
| Compound Name | 4a,5-Dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -4.0790071999999995 |
| Inchi | InChI=1S/C15H24O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h11-12H,5-9H2,1-4H3 |
| Smiles | CC1CCCC2C1(CC(=C(C)C)C(=O)C2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ligularia Dictyoneura (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:fooddb_chem_all