1.0 2010-04-08 22:15:40 UTC 2019-11-26 03:20:19 UTC FDB021387 Citbismine E From roots of Citrus paradisi (grapefruit) and Citrus grandis (pummelo). Citbismine E is found in citrus. Citbismine E C36H34N2O11 670.662 670.21625994 2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methyl-9,10-dihydroacridin-9-one 2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one 173429-82-8 COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2C)C(OC)=C(O)C=C1 InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3 CWDCMHOLSPPPAS-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 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 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 4.37 ALOGPS logs -3.88 ALOGPS solubility 8.75e-02 g/l ALOGPS logp 5.33 ChemAxon pka_strongest_acidic 7.91 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methyl-9,10-dihydroacridin-9-one ChemAxon average_mass 670.662 ChemAxon mono_mass 670.21625994 ChemAxon smiles COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2C)C(OC)=C(O)C=C1 ChemAxon formula C36H34N2O11 ChemAxon inchi InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3 ChemAxon inchikey CWDCMHOLSPPPAS-UHFFFAOYSA-N ChemAxon polar_surface_area 178.69 ChemAxon refractivity 178.53 ChemAxon polarizability 68.06 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 13 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 324838 Specdb::MsMs 324839 Specdb::MsMs 324840 Specdb::MsMs 373348 Specdb::MsMs 373349 Specdb::MsMs 373350 Specdb::MsMs 2360372 Specdb::MsMs 2360373 Specdb::MsMs 2360374 Specdb::MsMs 2604797 Specdb::MsMs 2604798 Specdb::MsMs 2604799 Specdb::CMs 26537 Specdb::CMs 702399 Specdb::CMs 702400 Specdb::CMs 702401 Specdb::CMs 702402 Specdb::CMs 702403 Specdb::CMs 702404 Specdb::CMs 702405 Specdb::CMs 702406 Specdb::CMs 702407 Specdb::CMs 702408 Specdb::CMs 702409 Specdb::CMs 702410 Specdb::CMs 702411 Specdb::CMs 702412 Specdb::CMs 702413 Specdb::CMs 702414 Specdb::CMs 702415 Specdb::CMs 702416 Specdb::CMs 702417 Specdb::CMs 702418 Specdb::CMs 702419 Specdb::CMs 702420 Specdb::CMs 702421 Specdb::CMs 702422 HMDB41436 #<Reference:0x000055ce32704698> Citrus Unknown generic