1.0 2011-09-21 00:04:14 UTC 2015-07-21 06:56:49 UTC FDB021868 2-Methoxyestrone 2-methoxyestrone is a steroid derivative that is a byproduct of estrone and 2-hydroxyestrone metabolism. It is part of the androgen and estrogen metabolic pathway. The acid ionization constant (pKa) of 2-methoxyestrone is 10.81 (PMID: 516114). 2-Methoxyestrone can be metabolized to a sulfated derivative (2-Methoxyestrone 3-sulfate) via steroid sulfotransferase (EC 2.8.2.15). It can also be glucuronidated to 2-Methoxyestrone 3-glucuronide by UDP glucuronosyltransferase (EC 2.4.1.17). [HMDB] 2-(8S,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 2-Hydroxyestrone 2-methyl ether 2-Methoxy-17-oxoestra-1,3,5(10)-trien-3-ol 2-Methoxy-3-hydroxyestra-1,3,5(10)-trien-17-one 3-hydroxy-2-methoxy-Estra-1,3,5(10)-trien-17-one 3-Hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one methoxy-Estrone C19H24O3 300.3921 300.172544634 (1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one (1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one 362-08-3 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3 InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 WHEUWNKSCXYKBU-QPWUGHHJSA-N belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Estrogens and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 17-oxosteroids 3-hydroxysteroids Alkyl aryl ethers Anisoles Hydrocarbon derivatives Ketones Organic oxides Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoid 17-oxosteroid 3-hydroxysteroid Alkyl aryl ether Anisole Aromatic homopolycyclic compound Benzenoid Carbonyl group Estrogen-skeleton Ether Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Phenanthrene Tetralin 17-oxo steroid 3-hydroxy steroid C18 steroids (estrogens) and derivatives C18 steroids (estrogens) and derivatives alicyclic ketone phenols Solid logp 3.50 ALOGPS logs -4.60 ALOGPS solubility 7.49e-03 g/l ALOGPS logp 4.15 ChemAxon pka_strongest_acidic 10.29 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one ChemAxon average_mass 300.3921 ChemAxon mono_mass 300.172544634 ChemAxon smiles [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3 ChemAxon formula C19H24O3 ChemAxon inchi InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 ChemAxon inchikey WHEUWNKSCXYKBU-QPWUGHHJSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 85.55 ChemAxon polarizability 34.34 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 919 Specdb::CMs 2161 Specdb::CMs 2170 Specdb::CMs 23019 Specdb::CMs 30947 Specdb::CMs 30948 Specdb::CMs 37240 Specdb::CMs 148719 Specdb::CMs 1046875 Specdb::CMs 1046877 Specdb::CMs 1046879 Specdb::NmrOneD 1026 Specdb::NmrOneD 297235 Specdb::NmrOneD 297236 Specdb::NmrOneD 297237 Specdb::NmrOneD 297238 Specdb::NmrOneD 297239 Specdb::NmrOneD 297240 Specdb::NmrOneD 297241 Specdb::NmrOneD 297242 Specdb::NmrOneD 297243 Specdb::NmrOneD 297244 Specdb::NmrOneD 297245 Specdb::NmrOneD 297246 Specdb::NmrOneD 297247 Specdb::NmrOneD 297248 Specdb::NmrOneD 297249 Specdb::NmrOneD 297250 Specdb::NmrOneD 297251 Specdb::NmrOneD 297252 Specdb::NmrOneD 297253 Specdb::NmrOneD 297254 Specdb::MsMs 13 Specdb::MsMs 14 Specdb::MsMs 15 Specdb::MsMs 317137 Specdb::MsMs 317138 Specdb::MsMs 317139 Specdb::MsMs 363541 Specdb::MsMs 363542 Specdb::MsMs 363543 Specdb::MsMs 2280640 Specdb::MsMs 2280641 Specdb::MsMs 2280642 Specdb::MsMs 3084619 Specdb::MsMs 3084620 Specdb::MsMs 3084621 HMDB00010 #<Reference:0x000055ce322f5a70> #<Reference:0x000055ce322f58b8> #<Reference:0x000055ce322f5700> #<Reference:0x000055ce322f5548> #<Reference:0x000055ce322f5390> #<Reference:0x000055ce322f51d8> #<Reference:0x000055ce322f5020> #<Reference:0x000055ce322f4e68> #<Reference:0x000055ce322f4cb0> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 Sex hormone-binding globulin P04278 SHBG UDP-glucuronosyltransferase 1-1 P22309 UGT1A1 UDP-glucuronosyltransferase 1-10 Q9HAW8 UGT1A10 UDP-glucuronosyltransferase 1-3 P35503 UGT1A3 UDP-glucuronosyltransferase 1-4 P22310 UGT1A4 UDP-glucuronosyltransferase 1-5 P35504 UGT1A5 UDP-glucuronosyltransferase 1-6 P19224 UGT1A6 UDP-glucuronosyltransferase 1-7 Q9HAW7 UGT1A7 UDP-glucuronosyltransferase 1-8 Q9HAW9 UGT1A8 UDP-glucuronosyltransferase 1-9 O60656 UGT1A9 UDP-glucuronosyltransferase 2A1 Q9Y4X1 UGT2A1 UDP-glucuronosyltransferase 2A3 Q6UWM9 UGT2A3 UDP-glucuronosyltransferase 2B10 P36537 UGT2B10 UDP-glucuronosyltransferase 2B11 O75310 UGT2B11 UDP-glucuronosyltransferase 2B15 P54855 UGT2B15 UDP-glucuronosyltransferase 2B17 O75795 UGT2B17 UDP-glucuronosyltransferase 2B28 Q9BY64 UGT2B28 UDP-glucuronosyltransferase 2B4 P06133 UGT2B4 UDP-glucuronosyltransferase 2B7 P16662 UGT2B7