1.0 2010-04-08 22:14:20 UTC 2019-11-26 03:17:27 UTC FDB019405 7-Chloro-6-demethylcepharadione B Alkaloid from Houttuynia cordata (Yu Xing Cao). 7-Chloro-6-demethylcepharadione B is found in herbs and spices. 7-Chloro-6-demethylcepharadione B C18H12ClNO4 341.745 341.045485584 8-chloro-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione 8-chloro-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione 149682-95-1 COC1=C(OC)C2=C3C(NC(=O)C(=O)C3=C1)=C(Cl)C1=CC=CC=C21 InChI=1S/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7H,1-2H3,(H,20,22) DBNFUUYMTAGFDM-UHFFFAOYSA-N belongs to the class of organic compounds known as 4,5-dioxoaporphines. These are alkaloids that contains the tetracyclic aporphine skeleton with two C=O groups at the 4- and 5-positions. 4,5-dioxoaporphines Organic compounds Alkaloids and derivatives Aporphines 4,5-dioxoaporphines Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Aryl chlorides Aryl ketones Azacyclic compounds Benzoquinolines Chloronaphthalenes Hydrocarbon derivatives Isoquinolones and derivatives Lactams Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Phenanthrenes and derivatives Quinolones and derivatives Secondary carboxylic acid amides 4,5-dioxoaporphine Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl chloride Aryl halide Aryl ketone Azacycle Benzenoid Benzoquinoline Carbonyl group Carboxamide group Carboxylic acid derivative Chloronaphthalene Ether Hydrocarbon derivative Isoquinolone Ketone Lactam Naphthalene Organic nitrogen compound Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenanthrene Quinoline Quinolone Secondary carboxylic acid amide logp 3.67 ALOGPS logs -5.08 ALOGPS solubility 2.86e-03 g/l ALOGPS logp 3.22 ChemAxon pka_strongest_acidic 8.63 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 8-chloro-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione ChemAxon average_mass 341.745 ChemAxon mono_mass 341.045485584 ChemAxon smiles COC1=C(OC)C2=C3C(NC(=O)C(=O)C3=C1)=C(Cl)C1=CC=CC=C21 ChemAxon formula C18H12ClNO4 ChemAxon inchi InChI=1S/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7H,1-2H3,(H,20,22) ChemAxon inchikey DBNFUUYMTAGFDM-UHFFFAOYSA-N ChemAxon polar_surface_area 64.63 ChemAxon refractivity 91.11 ChemAxon polarizability 33.5 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23252 Specdb::CMs 167352 Specdb::MsMs 49014 Specdb::MsMs 49015 Specdb::MsMs 49016 Specdb::MsMs 141816 Specdb::MsMs 141817 Specdb::MsMs 141818 Specdb::MsMs 2667181 Specdb::MsMs 2667182 Specdb::MsMs 2667183 Specdb::MsMs 3012206 Specdb::MsMs 3012207 Specdb::MsMs 3012208 HMDB39757 #<Reference:0x000055ce300b3f70> Herbs and Spices Unknown generic