1.0 2010-04-08 22:09:41 UTC 2019-11-26 03:05:01 UTC FDB011509 Dicaffeoylputrescine Alkaloid from Helianthus annuus (sunflower) and Pyrus communis (pear). Dicaffeoylputrescine is found in pomes and fats and oils. Dicaffeoylputrescine N,N'-Bis(3,4-dihydroxycinnamoyl)-1,4-butanediamine C22H24N2O6 412.4358 412.16343651 (2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide (2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide 60422-23-3 OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C22H24N2O6/c25-17-7-3-15(13-19(17)27)5-9-21(29)23-11-1-2-12-24-22(30)10-6-16-4-8-18(26)20(28)14-16/h3-10,13-14,25-28H,1-2,11-12H2,(H,23,29)(H,24,30)/b9-5+,10-6+ WKIWXOKCKNMLIX-NXZHAISVSA-N belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Catechols Cinnamic acid amides Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Catechol Cinnamic acid amide Hydrocarbon derivative Hydroxycinnamic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Secondary carboxylic acid amide Styrene logp 2.41 ALOGPS logs -4.54 ALOGPS solubility 1.19e-02 g/l ALOGPS logp 2.3 ChemAxon pka_strongest_acidic 8.92 ChemAxon pka_strongest_basic 1.82 ChemAxon iupac (2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide ChemAxon average_mass 412.4358 ChemAxon mono_mass 412.16343651 ChemAxon smiles OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O ChemAxon formula C22H24N2O6 ChemAxon inchi InChI=1S/C22H24N2O6/c25-17-7-3-15(13-19(17)27)5-9-21(29)23-11-1-2-12-24-22(30)10-6-16-4-8-18(26)20(28)14-16/h3-10,13-14,25-28H,1-2,11-12H2,(H,23,29)(H,24,30)/b9-5+,10-6+ ChemAxon inchikey WKIWXOKCKNMLIX-NXZHAISVSA-N ChemAxon polar_surface_area 139.12 ChemAxon refractivity 115.02 ChemAxon polarizability 44.78 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 6 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11419 Specdb::CMs 43311 Specdb::CMs 167528 Specdb::MsMs 97029 Specdb::MsMs 97030 Specdb::MsMs 97031 Specdb::MsMs 161664 Specdb::MsMs 161665 Specdb::MsMs 161666 Specdb::MsMs 2458685 Specdb::MsMs 2458686 Specdb::MsMs 2458687 Specdb::MsMs 2476550 Specdb::MsMs 2476551 Specdb::MsMs 2476552 HMDB33467 #<Reference:0x000055ce32c98d20> Fats and oils Unknown generic Pomes Unknown generic