1.0 2010-04-08 22:15:40 UTC 2019-11-26 03:20:19 UTC FDB021388 Citbismine D Alkaloid from roots of Marsh grapefruit (Citrus paradisi). Citbismine D is found in citrus. C40H38N2O11 722.7365 722.247560068 12-[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]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one 12-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one 173429-81-7 COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C(C(O3)C(C)(C)O)C1=C(O)C3=C(N(C)C4=C(C=CC(O)=C4OC)C3=O)C3=C1OC(C)(C)C=C3)C2=O InChI=1S/C40H38N2O11/c1-39(2)14-13-18-28-27(33(47)17-10-12-19(43)36(50-7)29(17)41(28)5)34(48)26(35(18)53-39)25-24-22(52-38(25)40(3,4)49)15-21(45)23-31(24)42(6)30-16(32(23)46)9-11-20(44)37(30)51-8/h9-15,25,38,43-45,48-49H,1-8H3 YDFOOKXFYDNPMQ-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 Anisoles Azacyclic compounds Chromenopyridines 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-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran Acridone Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Benzopyran Chromenopyridine 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 5.04 ALOGPS logs -4.47 ALOGPS solubility 2.44e-02 g/l ALOGPS logp 6.39 ChemAxon pka_strongest_acidic 7.91 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 12-[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]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one ChemAxon average_mass 722.7365 ChemAxon mono_mass 722.247560068 ChemAxon smiles COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C(C(O3)C(C)(C)O)C1=C(O)C3=C(N(C)C4=C(C=CC(O)=C4OC)C3=O)C3=C1OC(C)(C)C=C3)C2=O ChemAxon formula C40H38N2O11 ChemAxon inchi InChI=1S/C40H38N2O11/c1-39(2)14-13-18-28-27(33(47)17-10-12-19(43)36(50-7)29(17)41(28)5)34(48)26(35(18)53-39)25-24-22(52-38(25)40(3,4)49)15-21(45)23-31(24)42(6)30-16(32(23)46)9-11-20(44)37(30)51-8/h9-15,25,38,43-45,48-49H,1-8H3 ChemAxon inchikey YDFOOKXFYDNPMQ-UHFFFAOYSA-N ChemAxon polar_surface_area 178.69 ChemAxon refractivity 196.46 ChemAxon polarizability 74.89 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 13 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8075 Specdb::MsMs 8076 Specdb::MsMs 8077 Specdb::MsMs 14747 Specdb::MsMs 14748 Specdb::MsMs 14749 Specdb::MsMs 2826061 Specdb::MsMs 2826062 Specdb::MsMs 2826063 Specdb::MsMs 2856897 Specdb::MsMs 2856898 Specdb::MsMs 2856899 Specdb::CMs 761343 Specdb::CMs 761344 Specdb::CMs 761345 Specdb::CMs 761346 Specdb::CMs 761347 Specdb::CMs 761348 Specdb::CMs 761349 Specdb::CMs 761350 Specdb::CMs 761351 Specdb::CMs 761352 Specdb::CMs 761353 Specdb::CMs 761354 Specdb::CMs 761355 Specdb::CMs 761356 Specdb::CMs 761357 Specdb::CMs 761358 Specdb::CMs 761359 Specdb::CMs 761360 Specdb::CMs 761361 Specdb::CMs 761362 HMDB41437 #<Reference:0x000055ce318787c8> Citrus Unknown generic