1.0 2010-04-08 22:13:36 UTC 2019-11-26 03:15:55 UTC FDB018249 Maackiain O-beta-D-galactopyranoside Isolated from Trifolium pratense (red clover). Maackiain O-beta-D-galactopyranoside is found in tea and herbs and spices. Maackiain 3-O-galactoside C22H22O10 446.4041 446.121296924 2-(hydroxymethyl)-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2(10),3,8,13,15,17-hexaen-16-yloxy}oxane-3,4,5-triol 2-(hydroxymethyl)-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2(10),3,8,13,15,17-hexaen-16-yloxy}oxane-3,4,5-triol 6807-83-6 OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 VGSYCWGXBYZLLE-UHFFFAOYSA-N belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Pterocarpans Organic compounds Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Aromatic heteropolycyclic compounds 1-benzopyrans Acetals Alkyl aryl ethers Benzenoids Benzodioxoles Benzofurans Coumarans Hydrocarbon derivatives Isoflavanols Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols 1-benzopyran Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzodioxole Benzofuran Benzopyran Chromane Coumaran Ether Glycosyl compound Hydrocarbon derivative Isoflavan Isoflavanol Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pterocarpan Secondary alcohol a small molecule logp 0.70 ALOGPS logs -2.45 ALOGPS solubility 1.58e+00 g/l ALOGPS logp 0.022 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-(hydroxymethyl)-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2(10),3,8,13,15,17-hexaen-16-yloxy}oxane-3,4,5-triol ChemAxon average_mass 446.4041 ChemAxon mono_mass 446.121296924 ChemAxon smiles OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O ChemAxon formula C22H22O10 ChemAxon inchi InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 ChemAxon inchikey VGSYCWGXBYZLLE-UHFFFAOYSA-N ChemAxon polar_surface_area 136.3 ChemAxon refractivity 104.51 ChemAxon polarizability 43.3 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24770 Specdb::CMs 44940 Specdb::CMs 137069 Specdb::CMs 144803 Specdb::MsMs 9752 Specdb::MsMs 9753 Specdb::MsMs 9754 Specdb::MsMs 10094 Specdb::MsMs 10095 Specdb::MsMs 10096 Specdb::MsMs 11117 Specdb::MsMs 11118 Specdb::MsMs 11119 Specdb::MsMs 16424 Specdb::MsMs 16425 Specdb::MsMs 16426 Specdb::MsMs 16766 Specdb::MsMs 16767 Specdb::MsMs 16768 Specdb::MsMs 17789 Specdb::MsMs 17790 Specdb::MsMs 17791 Specdb::MsMs 439495 Specdb::MsMs 439498 Specdb::MsMs 439501 Specdb::MsMs 449556 Specdb::MsMs 449559 Specdb::MsMs 449562 Specdb::MsMs 2244497 HMDB36630 #<Reference:0x000055ce31931e30> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442