1.0 2010-04-08 22:15:07 UTC 2019-11-26 03:19:10 UTC FDB020583 Neoacrimarine E Alkaloid from roots of Yalaha [several hybrid seedlings resulting from a cross of Duncan grapefruit (Citrus paradisi) and Dancy tangerine (Citrus tangerina)] (Rutaceae). Neoacrimarine E is found in citrus. (-)-Neoacrimarine-E C35H35NO9 613.6537 613.231181723 1-hydroxy-4-[9-hydroxy-5,5-dimethyl-2-(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5,6-trimethoxy-9,10-dihydroacridin-9-one 1-hydroxy-4-[9-hydroxy-5,5-dimethyl-2-(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5,6-trimethoxy-10H-acridin-9-one 158182-13-9 COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=CC(=O)OC2=C3C(C)(C)C=C)=C(OC)C=C1O InChI=1S/C35H35NO9/c1-9-34(2,3)26-31-17(11-13-22(38)44-31)30(40)24-18(15-35(4,5)45-33(24)26)23-21(42-7)14-19(37)25-28(23)36-27-16(29(25)39)10-12-20(41-6)32(27)43-8/h9-14,18,37,40H,1,15H2,2-8H3,(H,36,39) XFTQVQSYVLDGDM-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 Heteroaromatic compounds Hydrocarbon derivatives Hydroquinolines Hydroquinolones Lactones Linear pyranocoumarins Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyranochromenes Pyranones and derivatives Pyridines and derivatives Vinylogous acids Vinylogous amides 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran Acridone Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Benzopyran Chromane Coumarin Dihydroquinoline Dihydroquinolone Ether Heteroaromatic compound Hydrocarbon derivative Lactone Linear pyranocoumarin Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyran Pyranochromene Pyranocoumarin Pyranone Pyridine Vinylogous acid Vinylogous amide logp 5.95 ALOGPS logs -5.47 ALOGPS solubility 2.06e-03 g/l ALOGPS melting_point Mp 212-215° logp 7.71 ChemAxon pka_strongest_acidic 7.4 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 1-hydroxy-4-[9-hydroxy-5,5-dimethyl-2-(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5,6-trimethoxy-9,10-dihydroacridin-9-one ChemAxon average_mass 613.6537 ChemAxon mono_mass 613.231181723 ChemAxon smiles COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=CC(=O)OC2=C3C(C)(C)C=C)=C(OC)C=C1O ChemAxon formula C35H35NO9 ChemAxon inchi InChI=1S/C35H35NO9/c1-9-34(2,3)26-31-17(11-13-22(38)44-31)30(40)24-18(15-35(4,5)45-33(24)26)23-21(42-7)14-19(37)25-28(23)36-27-16(29(25)39)10-12-20(41-6)32(27)43-8/h9-14,18,37,40H,1,15H2,2-8H3,(H,36,39) ChemAxon inchikey XFTQVQSYVLDGDM-UHFFFAOYSA-N ChemAxon polar_surface_area 132.78 ChemAxon refractivity 169.29 ChemAxon polarizability 65.11 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22731 Specdb::CMs 529548 Specdb::CMs 529549 Specdb::CMs 529550 Specdb::CMs 529551 Specdb::CMs 529552 Specdb::CMs 529553 Specdb::CMs 529554 Specdb::CMs 529555 Specdb::CMs 529556 Specdb::CMs 529557 Specdb::CMs 529558 Specdb::CMs 529559 Specdb::CMs 792583 Specdb::MsMs 316474 Specdb::MsMs 316475 Specdb::MsMs 316476 Specdb::MsMs 362752 Specdb::MsMs 362753 Specdb::MsMs 362754 Specdb::MsMs 2780704 Specdb::MsMs 2780705 Specdb::MsMs 2780706 Specdb::MsMs 2924350 Specdb::MsMs 2924351 Specdb::MsMs 2924352 HMDB40767 #<Reference:0x000055ce307a88d0> Citrus Unknown generic