1.0 2010-04-08 22:09:40 UTC 2019-11-26 03:04:59 UTC FDB011489 Cadabicine Alkaloid from the stem bark of the famine food Cadaba farinosa (luquata sigmama). Cadabicine is found in fruits. C25H29N3O4 435.5155 435.215806431 (8E,22E)-4-hydroxy-2-oxa-11,16,20-triazatricyclo[22.2.2.1³,⁷]nonacosa-1(26),3(29),4,6,8,22,24,27-octaene-10,21-dione (8E,22E)-4-hydroxy-2-oxa-11,16,20-triazatricyclo[22.2.2.1³,⁷]nonacosa-1(26),3(29),4,6,8,22,24,27-octaene-10,21-dione 99964-83-7 OC1=CC=C2C=C1OC1=CC=C(C=C1)\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\2 InChI=1S/C25H29N3O4/c29-22-11-6-20-8-13-25(31)27-16-2-1-14-26-15-3-17-28-24(30)12-7-19-4-9-21(10-5-19)32-23(22)18-20/h4-13,18,26,29H,1-3,14-17H2,(H,27,31)(H,28,30)/b12-7+,13-8+ QBKGCCSZLPZTIE-INOXDZRUSA-N belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Macrolactams Organic compounds Phenylpropanoids and polyketides Macrolactams Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Amino acids and derivatives Azacyclic compounds Carbonyl compounds Dialkylamines Diarylethers Hydrocarbon derivatives Lactams Organic oxides Organopnictogen compounds Oxacyclic compounds Secondary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid Amine Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Diaryl ether Ether Hydrocarbon derivative Lactam Macrolactam Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Secondary aliphatic amine Secondary amine Secondary carboxylic acid amide logp 2.99 ALOGPS logs -5.11 ALOGPS solubility 3.36e-03 g/l ALOGPS melting_point Mp 270-272° dec. logp 1.29 ChemAxon pka_strongest_acidic 8.37 ChemAxon pka_strongest_basic 10.19 ChemAxon iupac (8E,22E)-4-hydroxy-2-oxa-11,16,20-triazatricyclo[22.2.2.1³,⁷]nonacosa-1(26),3(29),4,6,8,22,24,27-octaene-10,21-dione ChemAxon average_mass 435.5155 ChemAxon mono_mass 435.215806431 ChemAxon smiles OC1=CC=C2C=C1OC1=CC=C(C=C1)\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\2 ChemAxon formula C25H29N3O4 ChemAxon inchi InChI=1S/C25H29N3O4/c29-22-11-6-20-8-13-25(31)27-16-2-1-14-26-15-3-17-28-24(30)12-7-19-4-9-21(10-5-19)32-23(22)18-20/h4-13,18,26,29H,1-3,14-17H2,(H,27,31)(H,28,30)/b12-7+,13-8+ ChemAxon inchikey QBKGCCSZLPZTIE-INOXDZRUSA-N ChemAxon polar_surface_area 99.69 ChemAxon refractivity 126.85 ChemAxon polarizability 47.64 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon HMDB33451 #<Reference:0x000055ce3249e638> Fruits Unknown generic