1.0 2010-04-08 22:05:00 UTC 2025-11-18 22:31:53 UTC FDB001529 Oryzalexin A Oryzalexin a, also known as 3a,7-oxo-ent-sandaracopimaradiene, is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Oryzalexin a is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oryzalexin a can be found in rice, which makes oryzalexin a a potential biomarker for the consumption of this food product. C20H30O2 302.451 302.224580204 (2R,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one oryzalexin A 85394-31-6 CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12 InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1 QOWLIQGNZBOQNG-JECYIRHJSA-N belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aliphatic homopolycyclic compounds Cyclic alcohols and derivatives Hydrocarbon derivatives Hydrophenanthrenes Ketones Organic oxides Secondary alcohols Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Diterpenoid Hydrocarbon derivative Hydrophenanthrene Ketone Organic oxide Organic oxygen compound Organooxygen compound Phenanthrene Pimarane diterpenoid Secondary alcohol Pimaranes tricyclic diterpenoid logp 3.67 ALOGPS logs -5.21 ALOGPS solubility 1.88e-03 g/l ALOGPS logp 3.98 ChemAxon pka_strongest_acidic 19.55 ChemAxon pka_strongest_basic -0.81 ChemAxon iupac (2R,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one ChemAxon average_mass 302.451 ChemAxon mono_mass 302.224580204 ChemAxon smiles CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12 ChemAxon formula C20H30O2 ChemAxon inchi InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1 ChemAxon inchikey QOWLIQGNZBOQNG-JECYIRHJSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 90.83 ChemAxon polarizability 35.82 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 66051 Specdb::MsMs 66052 Specdb::MsMs 66053 Specdb::MsMs 123516 Specdb::MsMs 123517 Specdb::MsMs 123518 Specdb::MsMs 3597688 Specdb::MsMs 3597689 Specdb::MsMs 3597690 Specdb::MsMs 3597691 Specdb::MsMs 3597692 Specdb::MsMs 3597693 Rice Type 1 specific Oryza sativa 4530 0.12 0.12 0.12 mg/100 g