1.0 2010-04-08 22:12:23 UTC 2018-05-29 01:25:55 UTC FDB016367 3''-Caffeylcosmosiin Isolated from leaves of Perilla frutescens (perilla) 3''-Caffeylcosmosiin 3''-O-Caffeoylcosmosiin C30H26O13 594.5196 594.137340918 3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 79366-62-4 OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1O InChI=1S/C30H26O13/c31-13-24-27(38)29(43-25(37)8-2-14-1-7-18(33)19(34)9-14)28(39)30(42-24)40-17-10-20(35)26-21(36)12-22(41-23(26)11-17)15-3-5-16(32)6-4-15/h1-12,24,27-35,38-39H,13H2/b8-2+ GKSHQQDCYIESFY-KRXBUXKQSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Benzene and substituted derivatives Carboxylic acid esters Carboxylic acids Chromones Dicarboxylic acids and derivatives Flavones Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Chromone Dicarboxylic acid or derivatives Flavone Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 2.86 ALOGPS logs -3.64 ALOGPS solubility 1.37e-01 g/l ALOGPS logp 2.87 ChemAxon pka_strongest_acidic 8.25 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 594.5196 ChemAxon mono_mass 594.137340918 ChemAxon smiles OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1O ChemAxon formula C30H26O13 ChemAxon inchi InChI=1S/C30H26O13/c31-13-24-27(38)29(43-25(37)8-2-14-1-7-18(33)19(34)9-14)28(39)30(42-24)40-17-10-20(35)26-21(36)12-22(41-23(26)11-17)15-3-5-16(32)6-4-15/h1-12,24,27-35,38-39H,13H2/b8-2+ ChemAxon inchikey GKSHQQDCYIESFY-KRXBUXKQSA-N ChemAxon polar_surface_area 212.67 ChemAxon refractivity 148.59 ChemAxon polarizability 59.66 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 74442 Specdb::MsMs 74443 Specdb::MsMs 74444 Specdb::MsMs 133827 Specdb::MsMs 133828 Specdb::MsMs 133829 Specdb::MsMs 2834268 Specdb::MsMs 2834269 Specdb::MsMs 2834270 Specdb::MsMs 2871950 Specdb::MsMs 2871951 Specdb::MsMs 2871952 Specdb::CMs 11534 Specdb::CMs 45331 Specdb::CMs 282986 Specdb::CMs 438033 Specdb::CMs 438034 Specdb::CMs 438035 Specdb::CMs 438036 Specdb::CMs 438037 Specdb::CMs 438038 Specdb::CMs 438039 Specdb::CMs 438040 Specdb::CMs 438041 Specdb::CMs 438042 Specdb::CMs 438043 Specdb::CMs 438044 Specdb::CMs 438045 Specdb::CMs 438046 Specdb::CMs 438047 Specdb::CMs 438048 Specdb::CMs 438049 Specdb::CMs 438050 Specdb::CMs 438051 Specdb::CMs 438052 Specdb::CMs 438053 Specdb::CMs 438054 HMDB37345 #<Reference:0x000055ce32cdef00>