1.0 2010-04-08 22:14:53 UTC 2019-11-26 03:18:39 UTC FDB020232 Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside Isolated from Ginkgo biloba (ginkgo). Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside is found in ginkgo nuts. Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside C42H46O22 902.8014 902.248073156 {6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate {6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate 142997-34-0 CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C42H46O22/c1-16-28(48)34(54)39(42(58-16)63-38-31(51)27-22(46)12-20(45)13-23(27)60-37(38)18-5-7-19(44)8-6-18)64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-9-21(10-3-17)59-40-35(55)32(52)29(49)24(14-43)61-40/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+ IYWSDKILEAGLBX-NYYWCZLTSA-N belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-3-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Carbonyl compounds Chromones Cinnamic acid esters Disaccharides Enoate esters Fatty acid esters Flavones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Cinnamic acid ester Cinnamic acid or derivatives Disaccharide Enoate ester Fatty acid ester Fatty acyl Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 1.11 ALOGPS logs -3.11 ALOGPS solubility 6.99e-01 g/l ALOGPS logp -0.1 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate ChemAxon average_mass 902.8014 ChemAxon mono_mass 902.248073156 ChemAxon smiles CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C1O ChemAxon formula C42H46O22 ChemAxon inchi InChI=1S/C42H46O22/c1-16-28(48)34(54)39(42(58-16)63-38-31(51)27-22(46)12-20(45)13-23(27)60-37(38)18-5-7-19(44)8-6-18)64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-9-21(10-3-17)59-40-35(55)32(52)29(49)24(14-43)61-40/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+ ChemAxon inchikey IYWSDKILEAGLBX-NYYWCZLTSA-N ChemAxon polar_surface_area 350.74 ChemAxon refractivity 211.86 ChemAxon polarizability 88.22 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 21 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 303721 Specdb::MsMs 303722 Specdb::MsMs 303723 Specdb::MsMs 346720 Specdb::MsMs 346721 Specdb::MsMs 346722 Specdb::MsMs 2276553 Specdb::MsMs 2276554 Specdb::MsMs 2276555 Specdb::MsMs 3092407 Specdb::MsMs 3092408 Specdb::MsMs 3092409 Specdb::NmrOneD 40642 Specdb::NmrOneD 40643 Specdb::NmrOneD 40644 Specdb::NmrOneD 40645 Specdb::NmrOneD 40646 Specdb::NmrOneD 40647 Specdb::NmrOneD 40648 Specdb::NmrOneD 40649 Specdb::NmrOneD 40650 Specdb::NmrOneD 40651 Specdb::NmrOneD 40652 Specdb::NmrOneD 40653 Specdb::NmrOneD 40654 Specdb::NmrOneD 40655 Specdb::NmrOneD 40656 Specdb::NmrOneD 40657 Specdb::NmrOneD 40658 Specdb::NmrOneD 40659 Specdb::NmrOneD 40660 Specdb::NmrOneD 40661 HMDB40476 #<Reference:0x000055ce324e9fc0> Ginkgo nuts Type 1 specific Ginkgo biloba 3311