1.0 2010-04-08 22:15:23 UTC 2019-11-26 03:19:41 UTC FDB020964 Citbismine A Alkaloid from roots of Citrus paradisi (Marsh grapefruit) and Citrus grandis (pummelo). Citbismine A is found in citrus. Citbismine A C35H32N2O10 640.636 640.205695254 2-[5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-9,10-dihydroacridin-9-one 2-[5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-10H-acridin-9-one 161068-61-7 COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O)C(C3C(OC4=C3C3=C(C(O)=C4)C(=O)C4=C(N3C)C(O)=CC=C4)C(C)(C)O)=C(OC)C=C1N2 InChI=1S/C35H32N2O10/c1-35(2,43)34-26(24-21(47-34)13-18(39)23-29(24)37(3)28-15(31(23)41)8-7-9-17(28)38)25-20(45-5)12-16-22(32(25)42)30(40)14-10-11-19(44-4)33(46-6)27(14)36-16/h7-13,26,34,38-39,42-43H,1-6H3,(H,36,40) FTTSBKFANOKIKQ-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 8-hydroxyquinolines Alkyl aryl ethers Anisoles Azacyclic compounds Coumarans Heteroaromatic compounds Hydrocarbon derivatives Hydroquinolines Hydroquinolones Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyridines and derivatives Tertiary alcohols Vinylogous acids Vinylogous amides 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 8-hydroxyquinoline Acridone Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Coumaran Dihydroquinoline Dihydroquinolone Ether Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyridine Tertiary alcohol Vinylogous acid Vinylogous amide logp 5.03 ALOGPS logs -4.23 ALOGPS solubility 3.77e-02 g/l ALOGPS melting_point Mp 335-336° logp 6.71 ChemAxon pka_strongest_acidic 8.98 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 2-[5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-9,10-dihydroacridin-9-one ChemAxon average_mass 640.636 ChemAxon mono_mass 640.205695254 ChemAxon smiles COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O)C(C3C(OC4=C3C3=C(C(O)=C4)C(=O)C4=C(N3C)C(O)=CC=C4)C(C)(C)O)=C(OC)C=C1N2 ChemAxon formula C35H32N2O10 ChemAxon inchi InChI=1S/C35H32N2O10/c1-35(2,43)34-26(24-21(47-34)13-18(39)23-29(24)37(3)28-15(31(23)41)8-7-9-17(28)38)25-20(45-5)12-16-22(32(25)42)30(40)14-10-11-19(44-4)33(46-6)27(14)36-16/h7-13,26,34,38-39,42-43H,1-6H3,(H,36,40) ChemAxon inchikey FTTSBKFANOKIKQ-UHFFFAOYSA-N ChemAxon polar_surface_area 167.25 ChemAxon refractivity 171.65 ChemAxon polarizability 65.75 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 12 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19914 Specdb::CMs 614126 Specdb::CMs 614127 Specdb::CMs 614128 Specdb::CMs 614129 Specdb::CMs 614130 Specdb::CMs 614131 Specdb::CMs 614132 Specdb::CMs 614133 Specdb::CMs 614134 Specdb::CMs 614135 Specdb::CMs 614136 Specdb::CMs 614137 Specdb::CMs 614138 Specdb::CMs 614139 Specdb::CMs 614140 Specdb::CMs 614141 Specdb::CMs 614142 Specdb::CMs 614143 Specdb::CMs 614144 Specdb::CMs 614145 Specdb::CMs 614146 Specdb::CMs 614147 Specdb::CMs 614148 Specdb::CMs 614149 Specdb::MsMs 12929 Specdb::MsMs 12930 Specdb::MsMs 12931 Specdb::MsMs 19601 Specdb::MsMs 19602 Specdb::MsMs 19603 Specdb::MsMs 2280907 Specdb::MsMs 2280908 Specdb::MsMs 2280909 Specdb::MsMs 3084781 Specdb::MsMs 3084782 Specdb::MsMs 3084783 HMDB41086 #<Reference:0x000055ce31e2c070> Citrus Unknown generic