1.0 2010-04-08 22:09:41 UTC 2019-11-26 03:05:02 UTC FDB011525 Baptifoline Alkaloid from Caulophyllum thalictroides (blue cohosh). Baptifoline is found in coffee and coffee products. (-)-Baptifoline 13-Hydroxyanagyrine Alkaloid P3? C15H20N2O2 260.3315 260.152477894 12-hydroxy-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-6-one 12-hydroxy-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-6-one 732-50-3 OC1CCN2CC3CC(CN4C(=O)C=CC=C34)C2C1 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2 AOOCSKCGZYCEJX-UHFFFAOYSA-N belongs to the class of organic compounds known as anagyrine-type alkaloids. These are lupin alkaloids with a structure based on the anagyrine skeleton. Anagyrine is a tetracyclic ketone containing a quinolizidine, and two pyridine rings fused together to form dipyrido[1,2-a:1',2'-e][1,5]diazocin-4-one. Anagyrine-type alkaloids Organic compounds Alkaloids and derivatives Lupin alkaloids Anagyrine-type alkaloids Aromatic heteropolycyclic compounds Aralkylamines Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams Organic oxides Organopnictogen compounds Piperidines Pyridinones Quinolizidines Secondary alcohols Trialkylamines Alcohol Amine Anagyrine-type alkaloid Aralkylamine Aromatic heteropolycyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperidine Pyridine Pyridinone Quinolizidine Secondary alcohol Tertiary aliphatic amine Tertiary amine logp 1.20 ALOGPS logs -1.07 ALOGPS solubility 2.24e+01 g/l ALOGPS melting_point Mp 210° logp -0.52 ChemAxon pka_strongest_acidic 15.17 ChemAxon pka_strongest_basic 8.67 ChemAxon iupac 12-hydroxy-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-6-one ChemAxon average_mass 260.3315 ChemAxon mono_mass 260.152477894 ChemAxon smiles OC1CCN2CC3CC(CN4C(=O)C=CC=C34)C2C1 ChemAxon formula C15H20N2O2 ChemAxon inchi InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2 ChemAxon inchikey AOOCSKCGZYCEJX-UHFFFAOYSA-N ChemAxon polar_surface_area 43.78 ChemAxon refractivity 75.62 ChemAxon polarizability 27.89 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11206 Specdb::CMs 43317 Specdb::CMs 132361 Specdb::CMs 140095 Specdb::MsMs 10055 Specdb::MsMs 10056 Specdb::MsMs 10057 Specdb::MsMs 16727 Specdb::MsMs 16728 Specdb::MsMs 16729 Specdb::MsMs 2262205 Specdb::MsMs 2262206 Specdb::MsMs 2262207 Specdb::MsMs 3079563 Specdb::MsMs 3079564 Specdb::MsMs 3079565 Specdb::NmrOneD 120118 Specdb::NmrOneD 120119 Specdb::NmrOneD 120120 Specdb::NmrOneD 120121 Specdb::NmrOneD 120122 Specdb::NmrOneD 120123 Specdb::NmrOneD 120124 Specdb::NmrOneD 120125 Specdb::NmrOneD 120126 Specdb::NmrOneD 120127 Specdb::NmrOneD 120128 Specdb::NmrOneD 120129 Specdb::NmrOneD 120130 Specdb::NmrOneD 120131 Specdb::NmrOneD 120132 Specdb::NmrOneD 120133 Specdb::NmrOneD 120134 Specdb::NmrOneD 120135 Specdb::NmrOneD 120136 Specdb::NmrOneD 120137 HMDB33481 #<Reference:0x000055ce31e25c70> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390