1.0 2010-04-08 22:09:41 UTC 2019-11-26 03:05:02 UTC FDB011511 N1,N10-Dicoumaroylspermidine Alkaloid from Helianthus annuus (sunflower) Vicia faba and Pyrus communis (pear). N1,N10-Dicoumaroylspermidine is found in pomes, fats and oils, and pulses. N1,N10-Bis(4-hydroxycinnamoyl)spermidine C25H31N3O4 437.5313 437.231456495 (2E)-3-(4-hydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide (2E)-3-(4-hydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide 65715-79-9 OC1=CC=C(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1 InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+ QYBCBMVQSCJMSA-VOMDNODZSA-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 Amino acids and derivatives Carbonyl compounds Cinnamic acid amides Dialkylamines Hydrocarbon derivatives Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Styrenes 1-hydroxy-2-unsubstituted benzenoid Amine Amino acid or derivatives 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 aliphatic amine Secondary amine Secondary carboxylic acid amide Styrene enamide polyphenol secondary amino compound logp 2.57 ALOGPS logs -5.33 ALOGPS solubility 2.04e-03 g/l ALOGPS logp 1.36 ChemAxon pka_strongest_acidic 9.08 ChemAxon pka_strongest_basic 10.31 ChemAxon iupac (2E)-3-(4-hydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide ChemAxon average_mass 437.5313 ChemAxon mono_mass 437.231456495 ChemAxon smiles OC1=CC=C(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1 ChemAxon formula C25H31N3O4 ChemAxon inchi InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+ ChemAxon inchikey QYBCBMVQSCJMSA-VOMDNODZSA-N ChemAxon polar_surface_area 110.69 ChemAxon refractivity 128.65 ChemAxon polarizability 51.37 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 5 ChemAxon donor_count 5 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20898 Specdb::CMs 43313 Specdb::CMs 133601 Specdb::CMs 141335 Specdb::MsMs 84279 Specdb::MsMs 84280 Specdb::MsMs 84281 Specdb::MsMs 146091 Specdb::MsMs 146092 Specdb::MsMs 146093 Specdb::MsMs 2829373 Specdb::MsMs 2829374 Specdb::MsMs 2829375 Specdb::MsMs 2852245 Specdb::MsMs 2852246 Specdb::MsMs 2852247 HMDB33469 #<Reference:0x000055ce304a91c0> Fats and oils Unknown generic Pomes Unknown generic Pulses Unknown generic