acompound

Showing entry for Methyl 3,4-Di-O-Caffeoyl Quinate

General Compound Information
BXGC Id	BXGC0025243
Compound Name	Methyl 3,4-Di-O-Caffeoyl Quinate
Structure
Formula	C26H26O12
InchiKey	PKJBSZTYNDRXEQ-VOHNXBSUSA-N
SMILES	COC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H](C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O
Inchi	InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1
IUPAC	methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
Molecular Weight	530.14
Pubchem Id	10392218
Chembl Id	CHEMBL464371

Targets of Information Source

DrugBank

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM

CHEMBL

CHEMBL464371

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	Inhibition	-	-	-
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	IC50	'='	56000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00289	Giant butterbur	Petasites japonicus	Vegetables
BXGF00870	Othonna sedifolia	Othonna sedifolia	Others
BXGF00945	Chrysanthemum sinense	Chrysanthemum sinense	Others
BXGF01145	Pterocarpus officinalis	Pterocarpus officinalis	Medicinal Plant
BXGF01177	Vernonia lanuginosa	Vernonia lanuginosa	Others
BXGF01188	Calycanthus floridus	Calycanthus floridus	Medicinal Plant
BXGF01218	Acacia armata	Acacia armata	Others
BXGF01289	Solanum pseudoquina	Solanum pseudoquina	Others
BXGF01319	Adenia globosa	Adenia globosa	Others
BXGF01403	Aglaia grandis	Aglaia grandis	Medicinal Plant
BXGF01433	Catunaregam tomentosa	Catunaregam tomentosa	Human Edible Plant
BXGF01461	Liriodendron tulipifera	Liriodendron tulipifera	Medicinal Plant
BXGF01674	Lonchocarpus laxiflorus	Lonchocarpus laxiflorus	Medicinal Plant
BXGF02392	Eragrostis curvula	Eragrostis curvula	Medicinal Plant
BXGF03613	Plantago lundborgii	Plantago lundborgii	Others
BXGF03964	Triadica sebifera	Triadica sebifera	Medicinal Plant
BXGF04300	Tetrapanax papyrifer	Tetrapanax papyrifer	Medicinal Plant
BXGF05344	Sideritis arborescens	Sideritis arborescens	Others
BXGF05399	Zanthoxylum myriacanthum	Zanthoxylum myriacanthum	Medicinal Plant
BXGF05409	Adonis sutchuenensis	Adonis sutchuenensis	Medicinal Plant
BXGF05445	Isophysis tasmanica	Isophysis tasmanica	Others
BXGF05456	Anaphalis araneosa	Anaphalis araneosa	Others
BXGF05492	Bhesa nitidissima	Bhesa nitidissima	Others
BXGF05650	Astragalus ernestii	Astragalus ernestii	Medicinal Plant
BXGF05709	Metasequoia glyptostroboides	Metasequoia glyptostroboides	Medicinal Plant
BXGF05724	Rothmannia wittii	Rothmannia wittii	Medicinal Plant
BXGF05846	Ranzania japonica	Ranzania japonica	Others
BXGF05904	Impatiens edgeworthii	Impatiens edgeworthii	Others
BXGF05906	Matricaria matricarioides	Matricaria matricarioides	Medicinal Plant
BXGF05940	Artemisia kurramensis	Artemisia kurramensis	Others
BXGF05965	Episcia cupreata	Episcia cupreata	Others
BXGF05968	Fritillaria meleagris	Fritillaria meleagris	Others
BXGF06000	Berneuxia thibetica	Berneuxia thibetica	Medicinal Plant
BXGF06022	Bongardia chrysogonum	Bongardia chrysogonum	Medicinal Plant
BXGF06186	Jasonia candicans	Jasonia candicans	Others

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}