1.0 2010-04-08 22:14:24 UTC 2019-11-26 03:17:34 UTC FDB019515 Cadabicine methyl ether Alkaloid from the stem bark of the famine food Cadaba farinosa (luquata sigmama). Cadabicine methyl ether is found in fruits. Cadabicine methyl ether O-Methylcadabicine C26H31N3O4 449.542 449.231456495 (8E,22E)-4-methoxy-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-methoxy-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 COC1=CC=C2C=C1OC1=CC=C(C=C1)\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\2 InChI=1S/C26H31N3O4/c1-32-23-12-7-21-9-14-26(31)28-17-3-2-15-27-16-4-18-29-25(30)13-8-20-5-10-22(11-6-20)33-24(23)19-21/h5-14,19,27H,2-4,15-18H2,1H3,(H,28,31)(H,29,30)/b13-8+,14-9+ IXYCICGPUOJVOW-UQNWOCKMSA-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 Alkyl aryl ethers Amino acids and derivatives Anisoles Azacyclic compounds Carbonyl compounds Dialkylamines Diarylethers Hydrocarbon derivatives Lactams Organic oxides Organopnictogen compounds Oxacyclic compounds Secondary carboxylic acid amides Alkyl aryl ether Amine Amino acid or derivatives Anisole 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 -5.49 ALOGPS solubility 1.45e-03 g/l ALOGPS logp 2.58 ChemAxon pka_strongest_acidic 15.17 ChemAxon pka_strongest_basic 10.18 ChemAxon iupac (8E,22E)-4-methoxy-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 449.542 ChemAxon mono_mass 449.231456495 ChemAxon smiles COC1=CC=C2C=C1OC1=CC=C(C=C1)\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\2 ChemAxon formula C26H31N3O4 ChemAxon inchi InChI=1S/C26H31N3O4/c1-32-23-12-7-21-9-14-26(31)28-17-3-2-15-27-16-4-18-29-25(30)13-8-20-5-10-22(11-6-20)33-24(23)19-21/h5-14,19,27H,2-4,15-18H2,1H3,(H,28,31)(H,29,30)/b13-8+,14-9+ ChemAxon inchikey IXYCICGPUOJVOW-UQNWOCKMSA-N ChemAxon polar_surface_area 88.69 ChemAxon refractivity 131.33 ChemAxon polarizability 49.79 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon HMDB39857 #<Reference:0x000055ce320617c8> Fruits Unknown generic