1.0 2010-04-08 22:09:31 UTC 2019-11-26 03:04:40 UTC FDB011204 Neoacrimarine K Alkaloid from the roots of Citrus paradisi (grapefruit). Neoacrimarine K is found in citrus. Neoacrimarine-K C31H29NO9 559.5633 559.184231531 1-hydroxy-4-[8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl]-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one 1-hydroxy-4-[8-(2-hydroxypropan-2-yl)-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl]-3,5,6-trimethoxy-10-methylacridin-9-one 217199-09-2 COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2C)C(C2C(OC3=C2C2=C(C=C3)C=CC(=O)O2)C(C)(C)O)=C(OC)C=C1O InChI=1S/C31H29NO9/c1-31(2,36)30-24(23-17(40-30)10-7-14-8-12-20(34)41-28(14)23)22-19(38-5)13-16(33)21-26(22)32(3)25-15(27(21)35)9-11-18(37-4)29(25)39-6/h7-13,24,30,33,36H,1-6H3 XRRKNHPPSZSNHE-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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Angular furanocoumarins Anisoles Azacyclic compounds Coumarans Heteroaromatic compounds Hydrocarbon derivatives Hydroquinolines Hydroquinolones Lactones Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyranones and derivatives Pyridines and derivatives Tertiary alcohols Vinylogous acids Vinylogous amides 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Acridone Alcohol Alkyl aryl ether Angular furanocoumarin Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Benzopyran Coumaran Coumarin Dihydroquinoline Dihydroquinolone Ether Furanocoumarin Heteroaromatic compound Hydrocarbon derivative Lactone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyran Pyranone Pyridine Tertiary alcohol Vinylogous acid Vinylogous amide logp 3.95 ALOGPS logs -4.61 ALOGPS solubility 1.36e-02 g/l ALOGPS logp 4.25 ChemAxon pka_strongest_acidic 10.05 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 1-hydroxy-4-[8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl]-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one ChemAxon average_mass 559.5633 ChemAxon mono_mass 559.184231531 ChemAxon smiles COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2C)C(C2C(OC3=C2C2=C(C=C3)C=CC(=O)O2)C(C)(C)O)=C(OC)C=C1O ChemAxon formula C31H29NO9 ChemAxon inchi InChI=1S/C31H29NO9/c1-31(2,36)30-24(23-17(40-30)10-7-14-8-12-20(34)41-28(14)23)22-19(38-5)13-16(33)21-26(22)32(3)25-15(27(21)35)9-11-18(37-4)29(25)39-6/h7-13,24,30,33,36H,1-6H3 ChemAxon inchikey XRRKNHPPSZSNHE-UHFFFAOYSA-N ChemAxon polar_surface_area 123.99 ChemAxon refractivity 150.18 ChemAxon polarizability 57.02 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 69078 Specdb::MsMs 69079 Specdb::MsMs 69080 Specdb::MsMs 127269 Specdb::MsMs 127270 Specdb::MsMs 127271 Specdb::MsMs 2802880 Specdb::MsMs 2802881 Specdb::MsMs 2802882 Specdb::MsMs 2879018 Specdb::MsMs 2879019 Specdb::MsMs 2879020 Specdb::CMs 22948 Specdb::CMs 43133 Specdb::CMs 281969 Specdb::CMs 343610 Specdb::CMs 343611 Specdb::CMs 343612 Specdb::CMs 343613 Specdb::CMs 343614 HMDB33192 #<Reference:0x000055ce32a43278> Citrus Unknown generic