1.0 2010-04-08 22:15:39 UTC 2019-11-26 03:20:18 UTC FDB021382 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) Isolated from safflower (Carthamus tinctorius) oil cake. (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) is found in fats and oils and herbs and spices. C38H34N4O6 642.6998 642.24783484 (2E)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}-3-(4-hydroxyphenyl)prop-2-enamide (2E)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}-3-(4-hydroxyphenyl)prop-2-enamide 175702-01-9 OC1=CC=C(\C=C\C(=O)NCCC2=CNC3=C2C(=C(O)C=C3)C2=C(O)C=CC3=C2C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)=CN3)C=C1 InChI=1S/C38H34N4O6/c43-27-7-1-23(2-8-27)5-15-33(47)39-19-17-25-21-41-29-11-13-31(45)37(35(25)29)38-32(46)14-12-30-36(38)26(22-42-30)18-20-40-34(48)16-6-24-3-9-28(44)10-4-24/h1-16,21-22,41-46H,17-20H2,(H,39,47)(H,40,48)/b15-5+,16-6+ OIUNULHHOJRJBI-IAGONARPSA-N belongs to the class of organic compounds known as n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated. N-acylserotonins Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 3-alkylindoles Azacyclic compounds Carbonyl compounds Cinnamic acid amides Coumaric acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Hydroxyindoles Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Styrenes Substituted pyrroles 1-hydroxy-2-unsubstituted benzenoid 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Cinnamic acid amide Cinnamic acid or derivatives Coumaric acid or derivatives Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyindole Indole Monocyclic benzene moiety N-acylserotonin Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Pyrrole Secondary carboxylic acid amide Styrene Substituted pyrrole logp 4.96 ALOGPS logs -5.81 ALOGPS solubility 9.97e-04 g/l ALOGPS melting_point Mp 180-182° logp 5.79 ChemAxon pka_strongest_acidic 8.59 ChemAxon pka_strongest_basic 1.51 ChemAxon iupac (2E)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}-3-(4-hydroxyphenyl)prop-2-enamide ChemAxon average_mass 642.6998 ChemAxon mono_mass 642.24783484 ChemAxon smiles OC1=CC=C(\C=C\C(=O)NCCC2=CNC3=C2C(=C(O)C=C3)C2=C(O)C=CC3=C2C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)=CN3)C=C1 ChemAxon formula C38H34N4O6 ChemAxon inchi InChI=1S/C38H34N4O6/c43-27-7-1-23(2-8-27)5-15-33(47)39-19-17-25-21-41-29-11-13-31(45)37(35(25)29)38-32(46)14-12-30-36(38)26(22-42-30)18-20-40-34(48)16-6-24-3-9-28(44)10-4-24/h1-16,21-22,41-46H,17-20H2,(H,39,47)(H,40,48)/b15-5+,16-6+ ChemAxon inchikey OIUNULHHOJRJBI-IAGONARPSA-N ChemAxon polar_surface_area 170.7 ChemAxon refractivity 187.47 ChemAxon polarizability 67.44 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 6 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 303490 Specdb::MsMs 303491 Specdb::MsMs 303492 Specdb::MsMs 346453 Specdb::MsMs 346454 Specdb::MsMs 346455 Specdb::MsMs 2353624 Specdb::MsMs 2353625 Specdb::MsMs 2353626 Specdb::MsMs 2584637 Specdb::MsMs 2584638 Specdb::MsMs 2584639 Specdb::CMs 16953 Specdb::CMs 624658 Specdb::CMs 624659 Specdb::CMs 624660 Specdb::CMs 624661 Specdb::CMs 624662 Specdb::CMs 624663 Specdb::CMs 624664 Specdb::CMs 624665 Specdb::CMs 624666 Specdb::CMs 624667 Specdb::CMs 624668 Specdb::CMs 624669 Specdb::CMs 624670 Specdb::CMs 624671 Specdb::CMs 624672 Specdb::CMs 624673 Specdb::CMs 624674 Specdb::CMs 624675 Specdb::CMs 624676 Specdb::CMs 624677 Specdb::CMs 624678 Specdb::CMs 624679 Specdb::CMs 624680 Specdb::CMs 624681 HMDB41431 #<Reference:0x000055ce30796040> Fats and oils Unknown generic Herbs and Spices Unknown generic