1.0 2011-09-21 01:52:03 UTC 2015-07-21 06:59:39 UTC FDB029220 Estrone-3,4-quinone Estrogen 2,3- and 3,4-quinones are reactive species toward nucleophiles and Michael acceptors. As such, they can bind to DNA and induce cellular damages.Tumors may arise in cells covalently damaged by the free radicals or by the quinones and stimulated to proliferate by hormone receptor-mediated processes. This hypothesis is supported by the correlation between quinone formation, 8-hydroxylation of guanine bases of DNA and tumor incidence of 4- versus 2-hydroxylated estrogen metabolites. Moreover, estrone-3,4-quinone, but not estrone-2,3-quinone, induced liver tumors in mice [HMDB] C18H20O3 284.3496 284.141244506 (15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3-diene-5,6,14-trione (15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3-diene-5,6,14-trione 633-34-1 C[C@]12CCC3C(CCC4=C3C=CC(=O)C4=O)C1CCC2=O InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m0/s1 REMSDZFYMQQJFD-PEDDLLMLSA-N belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Oxosteroids Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Aliphatic homopolycyclic compounds 17-oxosteroids 3-oxosteroids Cyclic ketones Hydrocarbon derivatives Organic oxides 17-oxosteroid 3-oxosteroid 4-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Solid logp 2.62 ALOGPS logs -3.80 ALOGPS solubility 4.51e-02 g/l ALOGPS logp 3.58 ChemAxon pka_strongest_acidic 19.96 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac (15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3-diene-5,6,14-trione ChemAxon average_mass 284.3496 ChemAxon mono_mass 284.141244506 ChemAxon smiles C[C@]12CCC3C(CCC4=C3C=CC(=O)C4=O)C1CCC2=O ChemAxon formula C18H20O3 ChemAxon inchi InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m0/s1 ChemAxon inchikey REMSDZFYMQQJFD-PEDDLLMLSA-N ChemAxon polar_surface_area 51.21 ChemAxon refractivity 80.78 ChemAxon polarizability 30.99 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23369 Specdb::CMs 156633 Specdb::MsMs 317812 Specdb::MsMs 317813 Specdb::MsMs 317814 Specdb::MsMs 364402 Specdb::MsMs 364403 Specdb::MsMs 364404 Specdb::MsMs 2397666 Specdb::MsMs 2397667 Specdb::MsMs 2397668 Specdb::MsMs 2541494 Specdb::MsMs 2541495 Specdb::MsMs 2541496 HMDB12942 Glutathione S-transferase theta-2 P0CG29 GSTT2