1.0 2010-04-08 22:12:43 UTC 2018-05-29 01:28:46 UTC FDB016895 Quercetagetin 3-glucoside Isolated from Tagetes erecta (African marigold) Quercetagetin 3-glucoside Tagetiin C21H20O13 480.3757 480.090390726 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one 60671-81-0 OCC1OC(OC2=C(OC3=C(C(O)=C(O)C(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2 YUANNBKEZDNSIV-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. 3-O-methylated flavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-methoxychromones 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Benzene and substituted derivatives Benzodioxoles Catechols Flavones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-methoxychromone 3-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzodioxole Benzopyran Catechol Chromone Ether Flavone Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone Vinylogous acid Flavones and Flavonols logp 0.53 ALOGPS logs -2.26 ALOGPS solubility 2.65e+00 g/l ALOGPS melting_point Mp 203 dec. (195-198°) logp -0.45 ChemAxon pka_strongest_acidic 6.61 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 480.3757 ChemAxon mono_mass 480.090390726 ChemAxon smiles OCC1OC(OC2=C(OC3=C(C(O)=C(O)C(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C21H20O13 ChemAxon inchi InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2 ChemAxon inchikey YUANNBKEZDNSIV-UHFFFAOYSA-N ChemAxon polar_surface_area 226.83 ChemAxon refractivity 111.26 ChemAxon polarizability 44.33 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26364 Specdb::CMs 45533 Specdb::CMs 153739 Specdb::NmrOneD 22882 Specdb::NmrOneD 22883 Specdb::NmrOneD 22884 Specdb::NmrOneD 22885 Specdb::NmrOneD 22886 Specdb::NmrOneD 22887 Specdb::NmrOneD 22888 Specdb::NmrOneD 22889 Specdb::NmrOneD 22890 Specdb::NmrOneD 22891 Specdb::NmrOneD 22892 Specdb::NmrOneD 22893 Specdb::NmrOneD 22894 Specdb::NmrOneD 22895 Specdb::NmrOneD 22896 Specdb::NmrOneD 22897 Specdb::NmrOneD 22898 Specdb::NmrOneD 22899 Specdb::NmrOneD 22900 Specdb::NmrOneD 22901 Specdb::MsMs 85635 Specdb::MsMs 85636 Specdb::MsMs 85637 Specdb::MsMs 147771 Specdb::MsMs 147772 Specdb::MsMs 147773 Specdb::MsMs 2384759 Specdb::MsMs 2384760 Specdb::MsMs 2384761 Specdb::MsMs 2577417 Specdb::MsMs 2577418 Specdb::MsMs 2577419 HMDB37756 #<Reference:0x00007f093c083120>