1.0 2010-04-08 22:05:16 UTC 2025-11-18 22:35:27 UTC FDB002171 Petasitenine Alkaloid from Petasites japonicus (sweet coltsfoot). Petasitenine is found in giant butterbur and green vegetables. Fukinotoxin Fukinotoxin (neutral) Petasitenine (neutral) C19H27NO7 381.4202 381.178752223 (1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione petasitenine 60102-37-6 C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19-/m1/s1 CZQLULNMKQAIQL-PFDMWMSASA-N belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Azaspirodecane derivatives Organic compounds Organoheterocyclic compounds Azaspirodecane derivatives Aliphatic heteropolycyclic compounds Alpha-acyloxy ketones Amino acids and derivatives Azacyclic compounds Carboxylic acid esters Dialkyl ethers Dicarboxylic acids and derivatives Epoxides Hydrocarbon derivatives Ketones Lactones Organic oxides Organopnictogen compounds Oxacyclic compounds Tertiary alcohols Trialkylamines Alcohol Aliphatic heteropolycyclic compound Alpha-acyloxy ketone Amine Amino acid or derivatives Azacycle Azaspirodecane Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Ether Hydrocarbon derivative Ketone Lactone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxirane Tertiary alcohol Tertiary aliphatic amine Tertiary amine Pyrrolizidine alkaloids azaspiro compound logp 0.69 ALOGPS logs -1.61 ALOGPS solubility 9.47e+00 g/l ALOGPS melting_point Mp 129-130° logp 0.91 ChemAxon pka_strongest_acidic 12.38 ChemAxon pka_strongest_basic 6.93 ChemAxon iupac (1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione ChemAxon average_mass 381.4202 ChemAxon mono_mass 381.178752223 ChemAxon smiles C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O ChemAxon formula C19H27NO7 ChemAxon inchi InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19-/m1/s1 ChemAxon inchikey CZQLULNMKQAIQL-PFDMWMSASA-N ChemAxon polar_surface_area 105.67 ChemAxon refractivity 95.58 ChemAxon polarizability 38.82 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21414 Specdb::CMs 41871 Specdb::CMs 163663 Specdb::NmrOneD 161229 Specdb::NmrOneD 161230 Specdb::NmrOneD 161231 Specdb::NmrOneD 161232 Specdb::NmrOneD 161233 Specdb::NmrOneD 161234 Specdb::NmrOneD 161235 Specdb::NmrOneD 161236 Specdb::NmrOneD 161237 Specdb::NmrOneD 161238 Specdb::NmrOneD 161239 Specdb::NmrOneD 161240 Specdb::NmrOneD 161241 Specdb::NmrOneD 161242 Specdb::NmrOneD 161243 Specdb::NmrOneD 161244 Specdb::NmrOneD 161245 Specdb::NmrOneD 161246 Specdb::NmrOneD 161247 Specdb::NmrOneD 161248 Specdb::MsMs 313636 Specdb::MsMs 313637 Specdb::MsMs 313638 Specdb::MsMs 359164 Specdb::MsMs 359165 Specdb::MsMs 359166 Specdb::MsMs 2752279 Specdb::MsMs 2752280 Specdb::MsMs 2752281 Specdb::MsMs 2929692 Specdb::MsMs 2929693 Specdb::MsMs 2929694 HMDB30328 #<Reference:0x000055ce32fc1ee8> Giant butterbur Type 1 specific Petasites japonicus 186965 Green vegetables Unknown generic