1.0 2010-04-08 22:05:20 UTC 2020-02-24 19:10:29 UTC FDB002328 Hordatine B Alkaloid from Hordeum vulgare (barley). Hordatine B is found in barley and cereals and cereal products. C29H40N8O5 580.6785 580.31216643 N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide 10502-21-3 COC1=C2OC(C(C(=O)NCCCCNC(N)=N)C2=CC(\C=C/C(=O)NCCCCNC(N)=N)=C1)C1=CC=C(O)C=C1 InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6- LRLXAXGCQUOKIO-WDZFZDKYSA-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 Alkyl aryl ethers Anisoles 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 2-arylbenzofuran flavonoid Alkyl aryl ether Anisole 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 1.22 ALOGPS logs -4.08 ALOGPS solubility 4.86e-02 g/l ALOGPS melting_point Mp 132-135° (as dipicrate) logp -0.2 ChemAxon pka_strongest_acidic 9.47 ChemAxon pka_strongest_basic 12.42 ChemAxon iupac N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide ChemAxon average_mass 580.6785 ChemAxon mono_mass 580.31216643 ChemAxon smiles COC1=C2OC(C(C(=O)NCCCCNC(N)=N)C2=CC(\C=C/C(=O)NCCCCNC(N)=N)=C1)C1=CC=C(O)C=C1 ChemAxon formula C29H40N8O5 ChemAxon inchi InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6- ChemAxon inchikey LRLXAXGCQUOKIO-WDZFZDKYSA-N ChemAxon polar_surface_area 220.69 ChemAxon refractivity 181.43 ChemAxon polarizability 62.9 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 11 ChemAxon donor_count 9 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19552 Specdb::CMs 41941 Specdb::CMs 282557 Specdb::CMs 398494 Specdb::CMs 398495 Specdb::CMs 398496 Specdb::CMs 398497 Specdb::CMs 398498 Specdb::CMs 398499 Specdb::CMs 398500 Specdb::CMs 398501 Specdb::CMs 398502 Specdb::CMs 398503 Specdb::CMs 398504 Specdb::CMs 398505 Specdb::CMs 398506 Specdb::CMs 398507 Specdb::CMs 398508 Specdb::CMs 398509 Specdb::CMs 398510 Specdb::NmrOneD 17402 Specdb::NmrOneD 17403 Specdb::NmrOneD 17404 Specdb::NmrOneD 17405 Specdb::NmrOneD 17406 Specdb::NmrOneD 17407 Specdb::NmrOneD 17408 Specdb::NmrOneD 17409 Specdb::NmrOneD 17410 Specdb::NmrOneD 17411 Specdb::NmrOneD 17412 Specdb::NmrOneD 17413 Specdb::NmrOneD 17414 Specdb::NmrOneD 17415 Specdb::NmrOneD 17416 Specdb::NmrOneD 17417 Specdb::NmrOneD 17418 Specdb::NmrOneD 17419 Specdb::NmrOneD 17420 Specdb::NmrOneD 17421 Specdb::MsMs 68604 Specdb::MsMs 68605 Specdb::MsMs 68606 Specdb::MsMs 126681 Specdb::MsMs 126682 Specdb::MsMs 126683 Specdb::MsMs 2684367 Specdb::MsMs 2684368 Specdb::MsMs 2684369 Specdb::MsMs 3024426 Specdb::MsMs 3024427 Specdb::MsMs 3024428 HMDB30459 #<Reference:0x000055ce324c4090> 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.