1.0 2010-04-08 22:14:48 UTC 2025-11-19 02:28:10 UTC FDB020111 Simulanoquinoline Alkaloid from root bark of Zanthoxylum simulans (Szechuan pepper). Simulanoquinoline is found in herbs and spices and fruits. C37H34N2O7 618.6751 618.236601452 2-({17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}methyl)-7-methoxy-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one 2-({17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}methyl)-7-methoxy-2,6-dimethylpyrano[3,2-c]quinolin-5-one 155416-22-1 COC1=CC=CC2=C1N(C)C(=O)C1=C2OC(C)(CC2N(C)C3=C(C=CC4=CC5=C(OCO5)C=C34)C3=C2C(OC)=C(OC)C=C3)C=C1 InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3 NUVWARFQHKLGOS-UHFFFAOYSA-N belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. Dihydrobenzophenanthridine alkaloids Organic compounds Alkaloids and derivatives Benzophenanthridine alkaloids Dihydrobenzophenanthridine alkaloids Aromatic heteropolycyclic compounds Acetals Alkyl aryl ethers Anisoles Aralkylamines Azacyclic compounds Benzodioxoles Dialkylarylamines Heteroaromatic compounds Hydrocarbon derivatives Hydroquinolines Hydroquinolones Lactams Naphthalenes Organic oxides Organopnictogen compounds Oxacyclic compounds Phenanthridines and derivatives Pyranopyridines Pyranoquinolines Pyrans Pyridinones Vinylogous esters Acetal Alkyl aryl ether Amine Anisole Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzodioxole Benzoquinoline Dialkylarylamine Dihydrobenzophenanthridine alkaloid skeleton Dihydroquinoline Dihydroquinolone Ether Heteroaromatic compound Hydrocarbon derivative Lactam Naphthalene Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenanthridine Pyran Pyranopyridine Pyranoquinoline Pyridine Pyridinone Quinoline Tertiary aliphatic/aromatic amine Tertiary amine Vinylogous ester logp 5.29 ALOGPS logs -5.21 ALOGPS solubility 3.78e-03 g/l ALOGPS melting_point Mp 240-243° logp 4.89 ChemAxon pka_strongest_basic 2.36 ChemAxon iupac 2-({17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}methyl)-7-methoxy-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one ChemAxon average_mass 618.6751 ChemAxon mono_mass 618.236601452 ChemAxon smiles COC1=CC=CC2=C1N(C)C(=O)C1=C2OC(C)(CC2N(C)C3=C(C=CC4=CC5=C(OCO5)C=C34)C3=C2C(OC)=C(OC)C=C3)C=C1 ChemAxon formula C37H34N2O7 ChemAxon inchi InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3 ChemAxon inchikey NUVWARFQHKLGOS-UHFFFAOYSA-N ChemAxon polar_surface_area 78.93 ChemAxon refractivity 175.89 ChemAxon polarizability 65.84 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20173 Specdb::MsMs 310939 Specdb::MsMs 310940 Specdb::MsMs 310941 Specdb::MsMs 355810 Specdb::MsMs 355811 Specdb::MsMs 355812 Specdb::MsMs 2379225 Specdb::MsMs 2379226 Specdb::MsMs 2379227 Specdb::MsMs 2556618 Specdb::MsMs 2556619 Specdb::MsMs 2556620 HMDB40379 #<Reference:0x000055ce31a9a830> Fruits Unknown generic Herbs and Spices Unknown generic