1.0 2020-03-10 17:03:52 UTC 2020-03-13 22:44:07 UTC BMDB0096262 BMDB96262 [2,6-dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-2-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium [2,6-Dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-2-yl)phenoxy]dihydroxyoxo-λ⁶-sulphanylium {[6-({2-[3,5-dihydroxy-4-(sulphooxy)phenyl]-3-hydroxy-7-oxo-7H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}oxidanium C21H21O15S 545.44 545.05956757 [2,6-dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-2-yl)phenoxy]dihydroxyoxo-lambda6-sulfanylium 2,6-dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxydihydroxyoxo-lambda6-sulfanylium OCC1OC(OC2=CC(=O)C=C3OC(=C(O)C=C23)C2=CC(O)=C(O[S+](O)(O)=O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O15S/c22-6-15-16(27)17(28)18(29)21(35-15)34-14-4-8(23)3-13-9(14)5-12(26)19(33-13)7-1-10(24)20(11(25)2-7)36-37(30,31)32/h1-5,15-18,21-22,27-29H,6H2,(H4-,24,25,26,30,31,32)/p+1 QDGJRVQOZZZZRT-UHFFFAOYSA-O belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids Acetals Cyclic ketones Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Resorcinols Secondary alcohols Vinylogous esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Cyclic ketone Flavonoid o-glycoside Flavonoid-5-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Phenoxy compound Polyol Primary alcohol Resorcinol Secondary alcohol Vinylogous ester Aromatic heteropolycyclic compounds logp 0.43 ALOGPS logs -3.39 ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 1.7 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [2,6-dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-2-yl)phenoxy]dihydroxyoxo-lambda6-sulfanylium ChemAxon average_mass 545.44 ChemAxon mono_mass 545.05956757 ChemAxon smiles OCC1OC(OC2=CC(=O)C=C3OC(=C(O)C=C23)C2=CC(O)=C(O[S+](O)(O)=O)C(O)=C2)C(O)C(O)C1O ChemAxon formula C21H21O15S ChemAxon inchi InChI=1S/C21H20O15S/c22-6-15-16(27)17(28)18(29)21(35-15)34-14-4-8(23)3-13-9(14)5-12(26)19(33-13)7-1-10(24)20(11(25)2-7)36-37(30,31)32/h1-5,15-18,21-22,27-29H,6H2,(H4-,24,25,26,30,31,32)/p+1 ChemAxon inchikey QDGJRVQOZZZZRT-UHFFFAOYSA-O ChemAxon polar_surface_area 253.13 ChemAxon refractivity 124.38 ChemAxon polarizability 49.95 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1239259 Specdb::MsMs 1239260 Specdb::MsMs 1239261 Specdb::MsMs 2499770 Specdb::MsMs 2499771 Specdb::MsMs 2499772 Specdb::CMs 68122 Specdb::CMs 281582 Specdb::CMs 290991 Specdb::CMs 290992 Specdb::CMs 290993 Specdb::CMs 290994 Specdb::CMs 290995 Specdb::CMs 290996 Specdb::CMs 290997 Specdb::CMs 290998 Specdb::CMs 290999 Specdb::CMs 291000 Specdb::CMs 291001 Specdb::CMs 291002 Specdb::CMs 291003 Specdb::CMs 291004 Specdb::CMs 291005 Specdb::CMs 291006 Specdb::CMs 291007 Specdb::CMs 291008 Specdb::CMs 291009 Specdb::CMs 291010 Specdb::CMs 291011 Specdb::CMs 291012 Specdb::CMs 291013 FDB089378