1.0 2010-04-08 22:14:47 UTC 2019-11-26 03:18:28 UTC FDB020098 Zanthosimuline Alkaloid from root bark of Zanthoxylum simulans (Szechuan pepper). Zanthosimuline is found in herbs and spices and fruits. C20H23NO2 309.4021 309.172878985 2,6-dimethyl-2-(4-methylpent-3-en-1-yl)-2H,5H,6H-pyrano[3,2-c]quinolin-5-one 2,6-dimethyl-2-(4-methylpent-3-en-1-yl)pyrano[3,2-c]quinolin-5-one 155416-20-9 CN1C(=O)C2=C(OC(C)(CCC=C(C)C)C=C2)C2=CC=CC=C12 InChI=1S/C20H23NO2/c1-14(2)8-7-12-20(3)13-11-16-18(23-20)15-9-5-6-10-17(15)21(4)19(16)22/h5-6,8-11,13H,7,12H2,1-4H3 VMCDFWKTDCXEJZ-UHFFFAOYSA-N belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. Pyranoquinolines Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Aromatic heteropolycyclic compounds Alkyl aryl ethers Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Hydroquinolines Hydroquinolones Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyranopyridines Pyrans Pyridinones Vinylogous esters Alkyl aryl ether Aromatic heteropolycyclic compound Azacycle Benzenoid Dihydroquinoline Dihydroquinolone Ether Heteroaromatic compound Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyran Pyranopyridine Pyranoquinoline Pyridine Pyridinone Vinylogous ester logp 4.63 ALOGPS logs -4.39 ALOGPS solubility 1.26e-02 g/l ALOGPS melting_point Mp 127-128° logp 3.42 ChemAxon pka_strongest_basic -0.94 ChemAxon iupac 2,6-dimethyl-2-(4-methylpent-3-en-1-yl)-2H,5H,6H-pyrano[3,2-c]quinolin-5-one ChemAxon average_mass 309.4021 ChemAxon mono_mass 309.172878985 ChemAxon smiles CN1C(=O)C2=C(OC(C)(CCC=C(C)C)C=C2)C2=CC=CC=C12 ChemAxon formula C20H23NO2 ChemAxon inchi InChI=1S/C20H23NO2/c1-14(2)8-7-12-20(3)13-11-16-18(23-20)15-9-5-6-10-17(15)21(4)19(16)22/h5-6,8-11,13H,7,12H2,1-4H3 ChemAxon inchikey VMCDFWKTDCXEJZ-UHFFFAOYSA-N ChemAxon polar_surface_area 29.54 ChemAxon refractivity 96.01 ChemAxon polarizability 35.53 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13583 Specdb::CMs 132554 Specdb::CMs 140288 Specdb::MsMs 295930 Specdb::MsMs 295931 Specdb::MsMs 295932 Specdb::MsMs 337102 Specdb::MsMs 337103 Specdb::MsMs 337104 Specdb::MsMs 2464251 Specdb::MsMs 2464252 Specdb::MsMs 2464253 Specdb::MsMs 2500763 Specdb::MsMs 2500764 Specdb::MsMs 2500765 HMDB40368 #<Reference:0x000055ce31cdec90> Fruits Unknown generic Herbs and Spices Unknown generic