1.0 2010-04-08 22:05:20 UTC 2020-02-24 19:10:29 UTC FDB002330 Hordatine A Alkaloid from barley (Hordeum vulgare). Hordatine A is found in barley and cereals and cereal products. Hordatine A C28H38N8O5 566.6519 566.296516366 N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide 7073-64-5 NC(=N)NCCCCNC(=O)\C=C/C1=CC(O)=C2OC(C(C(=O)NCCCCNC(N)=N)C2=C1)C1=CC=C(O)C=C1 InChI=1S/C28H38N8O5/c29-27(30)35-13-3-1-11-33-22(39)10-5-17-15-20-23(26(40)34-12-2-4-14-36-28(31)32)24(41-25(20)21(38)16-17)18-6-8-19(37)9-7-18/h5-10,15-16,23-24,37-38H,1-4,11-14H2,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36)/b10-5- FCINNGNGQHGDFW-YHYXMXQVSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-arylbenzofuran flavonoids Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Benzofurans Carbonyl compounds Carboximidamides Coumarans Guanidines Hydrocarbon derivatives Imines Lignans, neolignans and related compounds Organic oxides Organopnictogen compounds Oxacyclic compounds Secondary carboxylic acid amides Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-arylbenzofuran flavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Carbonyl group Carboxamide group Carboximidamide Carboxylic acid derivative Coumaran Ether Guanidine Hydrocarbon derivative Imine Monocyclic benzene moiety Neolignan skeleton Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenol Secondary carboxylic acid amide Styrene logp 1.05 ALOGPS logs -3.94 ALOGPS solubility 6.56e-02 g/l ALOGPS melting_point Mp 132-135° (as dipicrate) logp -0.42 ChemAxon pka_strongest_acidic 9.25 ChemAxon pka_strongest_basic 12.43 ChemAxon iupac N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide ChemAxon average_mass 566.6519 ChemAxon mono_mass 566.296516366 ChemAxon smiles NC(=N)NCCCCNC(=O)\C=C/C1=CC(O)=C2OC(C(C(=O)NCCCCNC(N)=N)C2=C1)C1=CC=C(O)C=C1 ChemAxon formula C28H38N8O5 ChemAxon inchi InChI=1S/C28H38N8O5/c29-27(30)35-13-3-1-11-33-22(39)10-5-17-15-20-23(26(40)34-12-2-4-14-36-28(31)32)24(41-25(20)21(38)16-17)18-6-8-19(37)9-7-18/h5-10,15-16,23-24,37-38H,1-4,11-14H2,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36)/b10-5- ChemAxon inchikey FCINNGNGQHGDFW-YHYXMXQVSA-N ChemAxon polar_surface_area 231.69 ChemAxon refractivity 176.95 ChemAxon polarizability 59.72 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 11 ChemAxon donor_count 10 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 161769 Specdb::NmrOneD 161770 Specdb::NmrOneD 161771 Specdb::NmrOneD 161772 Specdb::NmrOneD 161773 Specdb::NmrOneD 161774 Specdb::NmrOneD 161775 Specdb::NmrOneD 161776 Specdb::NmrOneD 161777 Specdb::NmrOneD 161778 Specdb::NmrOneD 161779 Specdb::NmrOneD 161780 Specdb::NmrOneD 161781 Specdb::NmrOneD 161782 Specdb::NmrOneD 161783 Specdb::NmrOneD 161784 Specdb::NmrOneD 161785 Specdb::NmrOneD 161786 Specdb::NmrOneD 161787 Specdb::NmrOneD 161788 Specdb::MsMs 56895 Specdb::MsMs 56896 Specdb::MsMs 56897 Specdb::MsMs 112428 Specdb::MsMs 112429 Specdb::MsMs 112430 Specdb::MsMs 2775773 Specdb::MsMs 2775774 Specdb::MsMs 2775775 Specdb::MsMs 2906034 Specdb::MsMs 2906035 Specdb::MsMs 2906036 Specdb::CMs 23526 Specdb::CMs 41942 Specdb::CMs 282148 Specdb::CMs 362557 Specdb::CMs 362558 Specdb::CMs 362559 Specdb::CMs 362560 Specdb::CMs 362561 Specdb::CMs 362562 Specdb::CMs 362563 Specdb::CMs 362564 Specdb::CMs 362565 Specdb::CMs 362566 Specdb::CMs 362567 Specdb::CMs 362568 Specdb::CMs 362569 Specdb::CMs 362570 Specdb::CMs 362571 Specdb::CMs 362572 Specdb::CMs 362573 Specdb::CMs 362574 Specdb::CMs 362575 Specdb::CMs 362576 Specdb::CMs 362577 Specdb::CMs 362578 HMDB30461 #<Reference:0x000055ce31929f00> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Allelopathic 42 Fungicide 940 A substance used to destroy fungal pests. Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.