(-)-Phytocassane D
PubChem CID: 72781133
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| Compound Synonyms | phytocassane D, (-)-Phytocassane D |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Description | Phytoalexin from Oryza sativa. Phytocassane D is found in cereals and cereal products and rice. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-2,4,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5-dione |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Diterpenoids |
| Molecular Formula | C20H28O3 |
| Inchi Key | DGUIKAVSMBLZCL-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-)-Phytocassane D, Phytocassane D |
| Substituent Name | Isocopalane diterpenoid, Phenanthrene, Hydrophenanthrene, Cyclohexanone, Cyclic alcohol, Cyclic ketone, Secondary alcohol, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic homopolycyclic compound |
| Compound Name | (-)-Phytocassane D |
| Kingdom | Organic compounds |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3 |
| Smiles | CC1C2CCC3C(C(C(=O)CC3(C2C(=O)C=C1C=C)C)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all