1.0 2010-04-08 22:09:39 UTC 2019-11-26 03:04:57 UTC FDB011466 (+)-Setoclavine Alkaloid from ergot found on Pennisetum typhoideum (pearl millet). (+)-Setoclavine is found in cereals and cereal products. Setoclavine C16H18N2O 254.3269 254.141913208 4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaen-4-ol 4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaen-4-ol 519-12-0 CN1CC(C)(O)C=C2C1CC1=CNC3=CC=CC2=C13 InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3 BGVUWLLRNRBDAY-UHFFFAOYSA-N belongs to the class of organic compounds known as clavines and derivatives. These are hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines. Clavines and derivatives Organic compounds Alkaloids and derivatives Ergoline and derivatives Clavines and derivatives Aromatic heteropolycyclic compounds 3-alkylindoles Aralkylamines Azacyclic compounds Benzenoids Benzoquinolines Heteroaromatic compounds Hydrocarbon derivatives Indoloquinolines Isoindoles and derivatives Organopnictogen compounds Pyrroles Pyrroloquinolines Tertiary alcohols Trialkylamines 3-alkylindole Alcohol Amine Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzoquinoline Clavine skeleton Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Indoloquinoline Isoindole or derivatives Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Pyrroloquinoline Quinoline Tertiary alcohol Tertiary aliphatic amine Tertiary amine logp 2.46 ALOGPS logs -2.57 ALOGPS solubility 6.91e-01 g/l ALOGPS melting_point Mp 229-234° dec. logp 1.91 ChemAxon pka_strongest_acidic 14.28 ChemAxon pka_strongest_basic 7.92 ChemAxon iupac 4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaen-4-ol ChemAxon average_mass 254.3269 ChemAxon mono_mass 254.141913208 ChemAxon smiles CN1CC(C)(O)C=C2C1CC1=CNC3=CC=CC2=C13 ChemAxon formula C16H18N2O ChemAxon inchi InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3 ChemAxon inchikey BGVUWLLRNRBDAY-UHFFFAOYSA-N ChemAxon polar_surface_area 39.26 ChemAxon refractivity 77.38 ChemAxon polarizability 28.96 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15633 Specdb::CMs 43285 Specdb::CMs 152783 Specdb::MsMs 10334 Specdb::MsMs 10335 Specdb::MsMs 10336 Specdb::MsMs 10532 Specdb::MsMs 10533 Specdb::MsMs 10534 Specdb::MsMs 17006 Specdb::MsMs 17007 Specdb::MsMs 17008 Specdb::MsMs 17204 Specdb::MsMs 17205 Specdb::MsMs 17206 Specdb::MsMs 2693471 Specdb::MsMs 2693472 Specdb::MsMs 2693473 Specdb::MsMs 2984744 Specdb::MsMs 2984745 Specdb::MsMs 2984746 HMDB33428 #<Reference:0x000055ce32444e30> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic