1.0 2010-04-08 22:09:25 UTC 2019-11-26 03:04:29 UTC FDB011023 Neoacrimarine H Alkaloid from the roots of Citrus paradisi (grapefruit). Neoacrimarine H is found in citrus. (+)-Neoacrimarine-H Neoacrimarine H C33H29NO8 567.5853 567.189316909 11-hydroxy-6-({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)-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one 11-hydroxy-6-({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)-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one 217199-06-9 CN1C2=C(C=CC=C2OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C=C2O InChI=1S/C33H29NO8/c1-32(2)14-13-17-22(41-32)15-19(35)24-27(17)34(5)26-18(28(24)37)7-6-8-21(26)39-30-25-20(42-33(3,4)31(30)38)11-9-16-10-12-23(36)40-29(16)25/h6-15,30-31,35,38H,1-5H3 KYDGDSAPWLVOME-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 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Angular pyranocoumarins Azacyclic compounds Chromenopyridines 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 2,2-dimethyl-1-benzopyran Acridone Alcohol Alkyl aryl ether Angular pyranocoumarin Aromatic heteropolycyclic compound Azacycle Benzenoid Benzopyran Chromane Chromenopyridine 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 4.60 ALOGPS logs -4.97 ALOGPS solubility 6.02e-03 g/l ALOGPS logp 5.54 ChemAxon pka_strongest_acidic 10.14 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 11-hydroxy-6-({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)-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one ChemAxon average_mass 567.5853 ChemAxon mono_mass 567.189316909 ChemAxon smiles CN1C2=C(C=CC=C2OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C=C2O ChemAxon formula C33H29NO8 ChemAxon inchi InChI=1S/C33H29NO8/c1-32(2)14-13-17-22(41-32)15-19(35)24-27(17)34(5)26-18(28(24)37)7-6-8-21(26)39-30-25-20(42-33(3,4)31(30)38)11-9-16-10-12-23(36)40-29(16)25/h6-15,30-31,35,38H,1-5H3 ChemAxon inchikey KYDGDSAPWLVOME-UHFFFAOYSA-N ChemAxon polar_surface_area 114.76 ChemAxon refractivity 156.08 ChemAxon polarizability 58.29 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 8 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11864 Specdb::MsMs 11865 Specdb::MsMs 11866 Specdb::MsMs 18536 Specdb::MsMs 18537 Specdb::MsMs 18538 Specdb::MsMs 2352385 Specdb::MsMs 2352386 Specdb::MsMs 2352387 Specdb::MsMs 2583410 Specdb::MsMs 2583411 Specdb::MsMs 2583412 Specdb::CMs 14023 Specdb::CMs 43067 Specdb::CMs 282179 Specdb::CMs 363157 Specdb::CMs 363158 Specdb::CMs 363159 Specdb::CMs 363160 Specdb::CMs 363161 HMDB33031 #<Reference:0x000055ce2e9531c8> Citrus Unknown generic