1.0 2010-04-08 22:05:25 UTC 2020-02-24 19:10:32 UTC FDB002527 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside Constituent of seeds of Dolichos biflorus (papadi). 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside is found in fruits and cowpea. 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-O-neohesperidoside C31H38O15 650.6244 650.221070546 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4H-chromen-4-one 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methylchromen-4-one 87611-94-7 COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1C)C1=CC(OC)=C(OC)C=C1 InChI=1S/C31H38O15/c1-12-17(40-4)9-19(21-23(34)15(11-42-28(12)21)14-6-7-16(39-3)18(8-14)41-5)44-31-29(26(37)24(35)20(10-32)45-31)46-30-27(38)25(36)22(33)13(2)43-30/h6-9,11,13,20,22,24-27,29-33,35-38H,10H2,1-5H3 HBIBVIWVUMZFQY-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Isoflavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Aromatic heteropolycyclic compounds 3'-O-methylisoflavones 4'-O-methylisoflavones 7-O-methylisoflavones Acetals Alkyl aryl ethers Anisoles Chromones Dimethoxybenzenes Disaccharides Heteroaromatic compounds Hydrocarbon derivatives Isoflavones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous esters 1-benzopyran 3p-methoxyisoflavone 4p-o-methylisoflavone 7-o-methylisoflavone Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Dimethoxybenzene Disaccharide Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Isoflavone Isoflavonoid o-glycoside Isoflavonoid-5-o-glycoside Methoxybenzene Monocyclic benzene moiety O-dimethoxybenzene O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous ester logp 0.59 ALOGPS logs -2.86 ALOGPS solubility 8.94e-01 g/l ALOGPS melting_point Mp 184° logp 0.082 ChemAxon pka_strongest_acidic 12.1 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4H-chromen-4-one ChemAxon average_mass 650.6244 ChemAxon mono_mass 650.221070546 ChemAxon smiles COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1C)C1=CC(OC)=C(OC)C=C1 ChemAxon formula C31H38O15 ChemAxon inchi InChI=1S/C31H38O15/c1-12-17(40-4)9-19(21-23(34)15(11-42-28(12)21)14-6-7-16(39-3)18(8-14)41-5)44-31-29(26(37)24(35)20(10-32)45-31)46-30-27(38)25(36)22(33)13(2)43-30/h6-9,11,13,20,22,24-27,29-33,35-38H,10H2,1-5H3 ChemAxon inchikey HBIBVIWVUMZFQY-UHFFFAOYSA-N ChemAxon polar_surface_area 212.29 ChemAxon refractivity 155.17 ChemAxon polarizability 65.52 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 15 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 53424 Specdb::MsMs 53425 Specdb::MsMs 53426 Specdb::MsMs 120477 Specdb::MsMs 120478 Specdb::MsMs 120479 Specdb::MsMs 2341320 Specdb::MsMs 2341321 Specdb::MsMs 2341322 Specdb::MsMs 2594548 Specdb::MsMs 2594549 Specdb::MsMs 2594550 Specdb::CMs 11676 Specdb::CMs 643640 Specdb::CMs 643641 Specdb::CMs 643642 Specdb::CMs 643643 Specdb::CMs 643644 Specdb::CMs 643645 Specdb::CMs 643646 Specdb::CMs 643647 Specdb::CMs 643648 Specdb::CMs 643649 Specdb::CMs 643650 Specdb::CMs 643651 Specdb::CMs 643652 Specdb::CMs 643653 Specdb::CMs 643654 Specdb::CMs 643655 Specdb::CMs 643656 Specdb::CMs 643657 Specdb::CMs 643658 Specdb::CMs 643659 Specdb::CMs 643660 Specdb::CMs 643661 Specdb::CMs 643662 Specdb::CMs 643663 HMDB30627 #<Reference:0x000055ce3054dae0> Cowpea Type 1 specific Vigna unguiculata 3917 Fruits Unknown generic