acompound

Showing entry for 1,5-O-Trans-Dicaffeoylquinic Acid

General Compound Information
BXGC Id	BXGC0043202
Compound Name	1,5-O-Trans-Dicaffeoylquinic Acid
Structure
Formula	C25H24O12
InchiKey	YDDUMTOHNYZQPO-PSEXTPKNSA-N
SMILES	O=C(O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
Inchi	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
IUPAC	(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
Molecular Weight	516.13
Pubchem Id	6474640
Chembl Id	CHEMBL478574

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

CHEMBL478574

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	IC50	'='	35400	nM
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	Inhibition	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00017	Burdock	Arctium lappa	Vegetables
BXGF00049	Chicory	Cichorium intybus	Vegetables
BXGF00082	Fennel	Foeniculum vulgare	Herbs and Spices
BXGF00870	Othonna sedifolia	Othonna sedifolia	Others
BXGF00945	Chrysanthemum sinense	Chrysanthemum sinense	Others
BXGF00946	Artemisia montana	Artemisia montana	Medicinal Plant
BXGF00948	Artemisia apiacea	Artemisia apiacea	Medicinal Plant
BXGF01074	Centella asiatica	Centella asiatica	Medicinal Plant
BXGF01145	Pterocarpus officinalis	Pterocarpus officinalis	Medicinal Plant
BXGF01177	Vernonia lanuginosa	Vernonia lanuginosa	Others
BXGF01188	Calycanthus floridus	Calycanthus floridus	Medicinal Plant
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
BXGF01973	Lonicera japonica	Lonicera japonica	Medicinal Plant
BXGF02377	Cichorium glandulosum	Cichorium glandulosum	Others
BXGF02393	Lonicera macranthoides	Lonicera macranthoides	Medicinal Plant
BXGF02509	Xanthium sibiricum	Xanthium sibiricum	Medicinal Plant
BXGF02551	Inula britannica	Inula britannica	Medicinal Plant
BXGF02731	Saussurea involucrata	Saussurea involucrata	Medicinal Plant
BXGF03078	Chrysanthemum x morifolium	Chrysanthemum x morifolium	Medicinal Plant
BXGF03240	Lonicera hypoglauca	Lonicera hypoglauca	Medicinal Plant
BXGF03432	Chrysanthemum indicum	Chrysanthemum indicum	Medicinal Plant
BXGF03889	Lonicera fulvotomentosa	Lonicera fulvotomentosa	Medicinal Plant
BXGF03919	Xanthium strumarium	Xanthium strumarium	Medicinal Plant
BXGF03953	Artemisia princeps	Artemisia princeps	Medicinal Plant
BXGF04271	Artemisia annua	Artemisia annua	Medicinal Plant
BXGF04300	Tetrapanax papyrifer	Tetrapanax papyrifer	Medicinal Plant
BXGF04611	Artemisia argyi	Artemisia argyi	Medicinal Plant
BXGF05204	Erigeron breviscapus	Erigeron breviscapus	Medicinal Plant
BXGF05304	Lonicera confusa	Lonicera confusa	Medicinal Plant
BXGF05399	Zanthoxylum myriacanthum	Zanthoxylum myriacanthum	Medicinal Plant
BXGF05456	Anaphalis araneosa	Anaphalis araneosa	Others
BXGF05492	Bhesa nitidissima	Bhesa nitidissima	Others
BXGF05724	Rothmannia wittii	Rothmannia wittii	Medicinal Plant
BXGF05846	Ranzania japonica	Ranzania japonica	Others
BXGF05904	Impatiens edgeworthii	Impatiens edgeworthii	Others
BXGF05940	Artemisia kurramensis	Artemisia kurramensis	Others
BXGF05965	Episcia cupreata	Episcia cupreata	Others
BXGF06156	Inula japonica	Inula japonica	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}