1.0 2010-04-08 22:10:39 UTC 2019-11-26 03:08:19 UTC FDB013344 Neoacrimarine J Alkaloid from the roots of Citrus paradisi (grapefruit). Neoacrimarine J is found in citrus. (-)-Neoacrimarine-J Neoacrimarine J C28H23NO9 517.4835 517.137281339 1,6-dihydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-9,10-dihydroacridin-9-one 1,6-dihydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10H-acridin-9-one 217199-08-1 COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1 InChI=1S/C28H23NO9/c1-28(2)27(34)26(21-18(38-28)8-4-12-5-9-19(32)36-24(12)21)37-25-16(30)7-6-14-22(25)29-15-10-13(35-3)11-17(31)20(15)23(14)33/h4-11,26-27,30-31,34H,1-3H3,(H,29,33) LCGFAZIBUURPDA-UHFFFAOYSA-N belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Acridones Organic compounds Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Angular pyranocoumarins Anisoles Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Hydroquinolines Hydroquinolones Lactones Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyranochromenes Pyranones and derivatives Pyridines and derivatives Secondary alcohols Vinylogous acids Vinylogous amides 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran Acridone Alcohol Alkyl aryl ether Angular pyranocoumarin Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Benzopyran Chromane Coumarin Dihydroquinoline Dihydroquinolone Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyran Pyranochromene Pyranocoumarin Pyranone Pyridine Secondary alcohol Vinylogous acid Vinylogous amide logp 4.45 ALOGPS logs -4.18 ALOGPS solubility 3.38e-02 g/l ALOGPS logp 5.26 ChemAxon pka_strongest_acidic 8.42 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 1,6-dihydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-9,10-dihydroacridin-9-one ChemAxon average_mass 517.4835 ChemAxon mono_mass 517.137281339 ChemAxon smiles COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1 ChemAxon formula C28H23NO9 ChemAxon inchi InChI=1S/C28H23NO9/c1-28(2)27(34)26(21-18(38-28)8-4-12-5-9-19(32)36-24(12)21)37-25-16(30)7-6-14-22(25)29-15-10-13(35-3)11-17(31)20(15)23(14)33/h4-11,26-27,30-31,34H,1-3H3,(H,29,33) ChemAxon inchikey LCGFAZIBUURPDA-UHFFFAOYSA-N ChemAxon polar_surface_area 143.78 ChemAxon refractivity 135.24 ChemAxon polarizability 50.83 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 78480 Specdb::MsMs 78481 Specdb::MsMs 78482 Specdb::MsMs 138831 Specdb::MsMs 138832 Specdb::MsMs 138833 Specdb::MsMs 2414269 Specdb::MsMs 2414270 Specdb::MsMs 2414271 Specdb::MsMs 2551295 Specdb::MsMs 2551296 Specdb::MsMs 2551297 Specdb::CMs 19041 Specdb::CMs 44049 Specdb::CMs 178244 Specdb::CMs 178245 Specdb::CMs 178246 Specdb::CMs 178247 Specdb::CMs 178248 Specdb::CMs 178249 Specdb::CMs 178250 Specdb::CMs 178251 Specdb::CMs 178252 Specdb::CMs 178253 Specdb::CMs 178254 Specdb::CMs 178255 Specdb::CMs 178256 Specdb::CMs 178257 Specdb::CMs 178258 Specdb::CMs 178259 Specdb::CMs 280886 HMDB34787 #<Reference:0x000055ce31e38bb8> Citrus Unknown generic