1.0 2010-04-08 22:10:39 UTC 2019-11-26 03:08:19 UTC FDB013345 Neoacrimarine I Alkaloid from the roots of Citrus paradisi (grapefruit). Neoacrimarine I is found in citrus. (-)-Neoacrimarine-I Neoacrimarine I C29H25NO9 531.5101 531.152931403 1-hydroxy-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)-3,6-dimethoxy-9,10-dihydroacridin-9-one 1-hydroxy-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)-3,6-dimethoxy-10H-acridin-9-one 217199-07-0 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(OC)C=C1 InChI=1S/C29H25NO9/c1-29(2)28(34)27(22-18(39-29)8-5-13-6-10-20(32)37-25(13)22)38-26-19(36-4)9-7-15-23(26)30-16-11-14(35-3)12-17(31)21(16)24(15)33/h5-12,27-28,31,34H,1-4H3,(H,30,33) MHUAXBOYNZWGTG-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 4.51 ALOGPS logs -4.64 ALOGPS solubility 1.22e-02 g/l ALOGPS logp 5.4 ChemAxon pka_strongest_acidic 10.05 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 1-hydroxy-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)-3,6-dimethoxy-9,10-dihydroacridin-9-one ChemAxon average_mass 531.5101 ChemAxon mono_mass 531.152931403 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(OC)C=C1 ChemAxon formula C29H25NO9 ChemAxon inchi InChI=1S/C29H25NO9/c1-29(2)28(34)27(22-18(39-29)8-5-13-6-10-20(32)37-25(13)22)38-26-19(36-4)9-7-15-23(26)30-16-11-14(35-3)12-17(31)21(16)24(15)33/h5-12,27-28,31,34H,1-4H3,(H,30,33) ChemAxon inchikey MHUAXBOYNZWGTG-UHFFFAOYSA-N ChemAxon polar_surface_area 132.78 ChemAxon refractivity 139.72 ChemAxon polarizability 52.88 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24414 Specdb::CMs 44050 Specdb::CMs 203524 Specdb::CMs 203526 Specdb::CMs 203528 Specdb::CMs 203530 Specdb::CMs 203532 Specdb::CMs 203534 Specdb::CMs 203536 Specdb::CMs 203538 Specdb::CMs 203540 Specdb::CMs 203542 Specdb::CMs 203544 Specdb::CMs 281087 Specdb::MsMs 44793 Specdb::MsMs 44794 Specdb::MsMs 44795 Specdb::MsMs 140949 Specdb::MsMs 140950 Specdb::MsMs 140951 Specdb::MsMs 2288640 Specdb::MsMs 2288641 Specdb::MsMs 2288642 Specdb::MsMs 2647587 Specdb::MsMs 2647588 Specdb::MsMs 2647589 HMDB34788 #<Reference:0x000055ce31e997d8> Citrus Unknown generic