1.0 2010-04-08 22:14:28 UTC 2019-11-26 03:17:43 UTC FDB019626 N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine Constituent of Matricaria chamomilla (German chamomile). N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine is found in herbs and spices. N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine C46H50N4O8 786.9112 786.362864596 (2E)-3-(4-hydroxyphenyl)-N-{3-[(2E)-3-(4-hydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)-N-{3-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propyl}prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide (2E)-3-(4-hydroxyphenyl)-N-{3-[(2E)-3-(4-hydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)-N-{3-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propyl}prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide OC1=CC=C(\C=C\C(=O)NCCCN(CCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1 InChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)/b25-13+,26-14+,27-15+,28-16+ KKJYIHSXTUGJLP-BRJCPHQQSA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coumaric acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Carbonyl compounds Cinnamic acid amides Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Styrenes Tertiary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Cinnamic acid amide Coumaric acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Secondary carboxylic acid amide Styrene Tertiary carboxylic acid amide logp 5.16 ALOGPS logs -6.32 ALOGPS solubility 3.74e-04 g/l ALOGPS melting_point Mp 139-141° dec. logp 5.63 ChemAxon pka_strongest_acidic 8.82 ChemAxon pka_strongest_basic 2.61 ChemAxon iupac (2E)-3-(4-hydroxyphenyl)-N-{3-[(2E)-3-(4-hydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)-N-{3-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propyl}prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide ChemAxon average_mass 786.9112 ChemAxon mono_mass 786.362864596 ChemAxon smiles OC1=CC=C(\C=C\C(=O)NCCCN(CCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1 ChemAxon formula C46H50N4O8 ChemAxon inchi InChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)/b25-13+,26-14+,27-15+,28-16+ ChemAxon inchikey KKJYIHSXTUGJLP-BRJCPHQQSA-N ChemAxon polar_surface_area 179.74 ChemAxon refractivity 230.17 ChemAxon polarizability 88.65 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 65620 Specdb::CMs 786374 Specdb::CMs 786375 Specdb::CMs 786376 Specdb::MsMs 87474 Specdb::MsMs 87475 Specdb::MsMs 87476 Specdb::MsMs 149985 Specdb::MsMs 149986 Specdb::MsMs 149987 Specdb::MsMs 440549 Specdb::MsMs 440550 Specdb::MsMs 452168 Specdb::MsMs 2769146 Specdb::MsMs 2769147 Specdb::MsMs 2769148 Specdb::MsMs 2912393 Specdb::MsMs 2912394 Specdb::MsMs 2912395 HMDB39963 #<Reference:0x000055ce32d58350> Herbs and Spices Unknown generic