1.0 2010-04-08 22:08:05 UTC 2025-11-18 23:10:32 UTC FDB008446 Phytocassane E Phytoalexin from Oryza sativa (rice). Phytocassane E is found in cereals and cereal products and rice. 1-Hydroxy-12,15-cassadiene-3,11-dione Phytocassane E Phytocassane EL C20H28O3 316.4345 316.203844762 7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene-2,5-dione 7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione 181524-78-7 CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3 MMRGGLJWHXYKLZ-UHFFFAOYSA-N belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. Isocopalane and spongiane diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aliphatic homopolycyclic compounds Cyclic alcohols and derivatives Cyclohexenones Hydrocarbon derivatives Hydrophenanthrenes Organic oxides Secondary alcohols Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Cyclic ketone Cyclohexenone Hydrocarbon derivative Hydrophenanthrene Isocopalane diterpenoid Ketone Organic oxide Organic oxygen compound Organooxygen compound Phenanthrene Secondary alcohol logp 2.31 ALOGPS logs -3.83 ALOGPS solubility 4.68e-02 g/l ALOGPS logp 3.56 ChemAxon pka_strongest_acidic 14.49 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene-2,5-dione ChemAxon average_mass 316.4345 ChemAxon mono_mass 316.203844762 ChemAxon smiles CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C ChemAxon formula C20H28O3 ChemAxon inchi InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3 ChemAxon inchikey MMRGGLJWHXYKLZ-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 91.39 ChemAxon polarizability 36.07 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50148 Specdb::MsMs 50149 Specdb::MsMs 50150 Specdb::MsMs 160617 Specdb::MsMs 160618 Specdb::MsMs 160619 Specdb::MsMs 2261848 Specdb::MsMs 2261849 Specdb::MsMs 2261850 Specdb::MsMs 3077676 Specdb::MsMs 3077677 Specdb::MsMs 3077678 Specdb::CMs 22829 Specdb::CMs 42619 Specdb::CMs 147503 HMDB31773 #<Reference:0x000055ce305901b0> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Rice Type 1 specific Oryza sativa 4530