7-Hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID: 73828339
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of diseased potato tubers. Rishitinone is found in alcoholic beverages and potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MZPGODIAQREELD-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Rishitinone |
| Compound Name | 7-Hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -3.186101 |
| Inchi | InChI=1S/C15H24O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-13,16H,1,5-8H2,2-4H3 |
| Smiles | CC1CC(CC2C1(CC(CC2=O)C(=C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all