2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
PubChem CID: 85140086
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| Compound Synonyms | phytocassane B |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Description | Phytoalexin from Oryza sativa (rice). Phytocassane B is found in cereals and cereal products and rice. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Diterpenoids |
| Molecular Formula | C20H30O4 |
| Inchi Key | XFRCVLKGZMPUFQ-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | Phytocassane B |
| Substituent Name | Isocopalane diterpenoid, Phenanthrene, Hydrophenanthrene, Cyclitol derivative, Cyclic alcohol, Secondary alcohol, Polyol, Ketone, 1,2-diol, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic homopolycyclic compound |
| Compound Name | 2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one |
| Kingdom | Organic compounds |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3 |
| Smiles | CC1C2CCC3C(C(C(C(C3(C2C(=O)C=C1C=C)C)O)O)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