acompound

Showing entry for 3,5-Di-O-caffeoylquinic acid

General Compound Information
BXGC Id	BXGC0001918
Compound Name	3,5-Di-O-caffeoylquinic acid
Structure
Formula	C25H24O12
InchiKey	KRZBCHWVBQOTNZ-PSEXTPKNSA-N
SMILES	O[C@H]1[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C[C@@](O)(C[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(=O)O
Inchi	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
IUPAC	(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid
Molecular Weight	516.45
Pubchem Id
Chembl Id	CHEMBL249447

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

50362839

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
reviewed	BXGT004858	Aldo-keto reductase family 1 member B10	reviewed	Enzyme	AKR1B10	-	130	-	-
reviewed	BXGT013373	Histone deacetylase 1	reviewed	Epigenetic regulator	HDAC1	-	143240	-	-
reviewed	BXGT013373	Histone deacetylase 1	reviewed	Epigenetic regulator	HDAC1	-	>500000	-	-
reviewed	BXGT008083	Aldo-keto reductase family 1 member B1	reviewed	Enzyme	AKR1B1	-	88	-	-
reviewed	BXGT006700	Aldo-keto reductase family 1 member B1	reviewed		Akr1b1	-	300	-	-

CHEMBL

CHEMBL249447

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
Q76353	BXGT016849	Integrase	unreviewed	-		IC50	'='	640	nM
Q76353	BXGT016849	Integrase	unreviewed	-		IC50	'='	5	ug.mL-1
Q76353	BXGT016849	Integrase	unreviewed	-		IC50	'='	0	ug.mL-1
P15121	BXGT008083	Aldo-keto reductase family 1 member B1	reviewed	Enzyme	AKR1B1	IC50	'='	88	nM
O60218	BXGT004858	Aldo-keto reductase family 1 member B10	reviewed	Enzyme	AKR1B10	IC50	'='	130	nM
Q969S8	BXGT019613	Polyamine deacetylase HDAC10	reviewed	Epigenetic regulator	HDAC10	IC50	'>'	500000	nM
Q9UKV0	BXGT021750	Histone deacetylase 9	reviewed	Epigenetic regulator	HDAC9	IC50	'>'	500000	nM
P56524	BXGT011176	Histone deacetylase 4	reviewed	Epigenetic regulator	HDAC4	IC50	'>'	500000	nM
Q96DB2	BXGT019639	Histone deacetylase 11	reviewed	Epigenetic regulator	HDAC11	IC50	'>'	500000	nM
Q9BY41	BXGT020180	Histone deacetylase 8	reviewed	Epigenetic regulator	HDAC8	IC50	'>'	500000	nM
Q8WUI4	BXGT018992	Histone deacetylase 7	reviewed	Epigenetic regulator	HDAC7	IC50	'>'	500000	nM
Q9UQL6	BXGT021813	Histone deacetylase 5	reviewed	Epigenetic regulator	HDAC5	IC50	'>'	500000	nM
Q92769	BXGT019370	Histone deacetylase 2	reviewed	Epigenetic regulator	HDAC2	IC50	'>'	500000	nM
Q9UBN7	BXGT021658	Histone deacetylase 6	reviewed	Epigenetic regulator	HDAC6	IC50	'>'	500000	nM
O15379	BXGT004159	Histone deacetylase 3	reviewed	Epigenetic regulator	HDAC3	IC50	'>'	500000	nM
Q13547	BXGT013373	Histone deacetylase 1	reviewed	Epigenetic regulator	HDAC1	IC50	'>'	500000	nM
P05067	BXGT006306	Amyloid-beta precursor protein	reviewed	Enzyme modulator	APP	Inhibition	-	-	-
P34913	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	Inhibition	-	-	-
Q7ZJM1	BXGT017268	Integrase	unreviewed	-	pol	IC50	'='	1300	nM
P05067	BXGT006306	Amyloid-beta precursor protein	reviewed	Enzyme modulator	APP	IC50	'='	16400	nM
Q969S8	BXGT019613	Polyamine deacetylase HDAC10	reviewed	Epigenetic regulator	HDAC10	IC50	'='	143240	nM
Q9UKV0	BXGT021750	Histone deacetylase 9	reviewed	Epigenetic regulator	HDAC9	IC50	'='	143240	nM
P56524	BXGT011176	Histone deacetylase 4	reviewed	Epigenetic regulator	HDAC4	IC50	'='	143240	nM
Q96DB2	BXGT019639	Histone deacetylase 11	reviewed	Epigenetic regulator	HDAC11	IC50	'='	143240	nM
Q9BY41	BXGT020180	Histone deacetylase 8	reviewed	Epigenetic regulator	HDAC8	IC50	'='	143240	nM
Q8WUI4	BXGT018992	Histone deacetylase 7	reviewed	Epigenetic regulator	HDAC7	IC50	'='	143240	nM
Q9UQL6	BXGT021813	Histone deacetylase 5	reviewed	Epigenetic regulator	HDAC5	IC50	'='	143240	nM
Q92769	BXGT019370	Histone deacetylase 2	reviewed	Epigenetic regulator	HDAC2	IC50	'='	143240	nM
Q9UBN7	BXGT021658	Histone deacetylase 6	reviewed	Epigenetic regulator	HDAC6	IC50	'='	143240	nM
O15379	BXGT004159	Histone deacetylase 3	reviewed	Epigenetic regulator	HDAC3	IC50	'='	143240	nM
Q13547	BXGT013373	Histone deacetylase 1	reviewed	Epigenetic regulator	HDAC1	IC50	'='	143240	nM
P07943	BXGT006700	Aldo-keto reductase family 1 member B1	reviewed	-	Akr1b1	IC50	'='	300	nM
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	IC50	'='	37900	nM
P34913	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	Inhibition	'='	81	%
P11344	BXGT007687	Tyrosinase	reviewed	-	Tyr	Inhibition	'>'	20	%
P34913	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	IC50	'='	2800	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
BXGF00058	Coffee	Coffea	Coffee and coffee products
BXGF00059	Arabica coffee	Coffea arabica	Coffee and coffee products
BXGF00060	Robusta coffee	Coffea canephora	Coffee and coffee products
BXGF00069	Quince	Cydonia oblonga	Fruits
BXGF00175	Potato	Solanum tuberosum	Vegetables
BXGF00230	Carrot	Daucus carota ssp. sativus	Vegetables
BXGF00289	Giant butterbur	Petasites japonicus	Vegetables
BXGF00813	Coffee and coffee products		Coffee and coffee products
BXGF00823	Fruits		Fruits
BXGF00824	Green vegetables		Vegetables
BXGF00923	Dichrocephala bicolor	Dichrocephala bicolor	Medicinal Plant
BXGF01074	Centella asiatica	Centella asiatica	Medicinal Plant
BXGF01104	Garcinia cambogia	Garcinia cambogia	Medicinal Plant
BXGF01218	Acacia armata	Acacia armata	Others
BXGF01252	Petasites laevigatus	Petasites laevigatus	Medicinal Plant
BXGF01289	Solanum pseudoquina	Solanum pseudoquina	Others
BXGF01380	Cneorum pulverulentum	Cneorum pulverulentum	Medicinal Plant
BXGF01404	Sphaeranthus confertifolius	Sphaeranthus confertifolius	Others
BXGF01556	Ornithoglossum viride	Ornithoglossum viride	Others
BXGF01606	Schizanthus tricolor	Schizanthus tricolor	Others
BXGF01631	Anodendron affine	Anodendron affine	Medicinal Plant
BXGF01669	Hertia cheirifolia	Hertia cheirifolia	Others
BXGF01674	Lonchocarpus laxiflorus	Lonchocarpus laxiflorus	Medicinal Plant
BXGF01720	Cedrela salvadorensis	Cedrela salvadorensis	Others
BXGF01775	Phagnalon rupestre	Phagnalon rupestre	Medicinal Plant
BXGF01910	Trachelospermum asiaticum	Trachelospermum asiaticum	Medicinal Plant
BXGF01973	Lonicera japonica	Lonicera japonica	Medicinal Plant
BXGF02198	Cuscuta chinensis	Cuscuta chinensis	Medicinal Plant
BXGF02215	Pteris altissima	Pteris altissima	Others
BXGF02307	Diospyros verrucosa	Diospyros verrucosa	Human Edible Plant
BXGF02392	Eragrostis curvula	Eragrostis curvula	Medicinal Plant
BXGF02508	Millettia ichthyochtona	Millettia ichthyochtona	Others
BXGF02649	Merendera sobolifera	Merendera sobolifera	Others
BXGF02820	Ceratozamia kuesteriana	Ceratozamia kuesteriana	Others
BXGF03072	Athanasia crithmifolia	Athanasia crithmifolia	Others
BXGF03240	Lonicera hypoglauca	Lonicera hypoglauca	Medicinal Plant
BXGF03412	Perovskia abrotanoides	Perovskia abrotanoides	Medicinal Plant
BXGF03613	Plantago lundborgii	Plantago lundborgii	Others
BXGF03693	Aster koraiensis	Aster koraiensis	Medicinal Plant
BXGF03919	Xanthium strumarium	Xanthium strumarium	Medicinal Plant
BXGF03964	Triadica sebifera	Triadica sebifera	Medicinal Plant
BXGF03967	Helichrysum italicum	Helichrysum italicum	Medicinal Plant
BXGF04076	Tetraneuris acaulis	Tetraneuris acaulis	Others
BXGF04271	Artemisia annua	Artemisia annua	Medicinal Plant
BXGF04310	Taraxacum mongolicum	Taraxacum mongolicum	Medicinal Plant
BXGF04522	Cardamine pinnata	Cardamine pinnata	Others
BXGF04524	Codonocarpus australis	Codonocarpus australis	Others
BXGF04531	Schizonepeta multifida	Schizonepeta multifida	Others
BXGF04537	Swertia japonica	Swertia japonica	Medicinal Plant
BXGF04546	Quercus serrata	Quercus serrata	Medicinal Plant
BXGF04551	Crateva nurvala	Crateva nurvala	Human Edible Plant
BXGF04567	Polygala amara	Polygala amara	Medicinal Plant
BXGF04574	Stephania sutchuenensis	Stephania sutchuenensis	Others
BXGF04583	Unonopsis glaucopetala	Unonopsis glaucopetala	Others
BXGF04609	Rubus rosa	Rubus rosa	Medicinal Plant
BXGF04616	Pleogyne cunninghamii	Pleogyne cunninghamii	Others
BXGF04626	Pyrola decorata	Pyrola decorata	Medicinal Plant
BXGF04633	Pleogyne cunninghami	Pleogyne cunninghami	Others
BXGF04639	Euonymus nanoides	Euonymus nanoides	Others
BXGF04667	Cerbera dilatata	Cerbera dilatata	Others
BXGF04674	Achillea clypeolata	Achillea clypeolata	Others
BXGF04679	Bridelia ferruginea	Bridelia ferruginea	Medicinal Plant
BXGF04692	Berberis julianae	Berberis julianae	Medicinal Plant
BXGF04695	Zieria smithii	Zieria smithii	Others
BXGF04701	Bystropogon origanifolius	Bystropogon origanifolius	Others
BXGF04919	Lonicera dasystyla	Lonicera dasystyla	Others
BXGF04927	Lonicera confuse	Lonicera confuse	Others
BXGF04964	Chrysanthemum morifolium	Chrysanthemum morifolium	Medicinal Plant
BXGF05021	tripolium vulgare	tripolium vulgare	Others
BXGF05027	dracocephalum ruyschiana	dracocephalum ruyschiana	Others
BXGF05344	Sideritis arborescens	Sideritis arborescens	Others
BXGF05409	Adonis sutchuenensis	Adonis sutchuenensis	Medicinal Plant
BXGF05436	Rubia tetragona	Rubia tetragona	Others
BXGF05445	Isophysis tasmanica	Isophysis tasmanica	Others
BXGF05516	Psorothamnus spinosus	Psorothamnus spinosus	Others
BXGF05625	Jacobaea subalpina	Jacobaea subalpina	Others
BXGF05650	Astragalus ernestii	Astragalus ernestii	Medicinal Plant
BXGF05709	Metasequoia glyptostroboides	Metasequoia glyptostroboides	Medicinal Plant
BXGF05858	Ormosia hosiei	Ormosia hosiei	Medicinal Plant
BXGF05906	Matricaria matricarioides	Matricaria matricarioides	Medicinal Plant
BXGF05968	Fritillaria meleagris	Fritillaria meleagris	Others
BXGF06000	Berneuxia thibetica	Berneuxia thibetica	Medicinal Plant
BXGF06022	Bongardia chrysogonum	Bongardia chrysogonum	Medicinal Plant
BXGF06238	Gardenia jasminoides	Gardenia jasminoides	Medicinal Plant
BXGF06250	Licaria chrysophylla	Licaria chrysophylla	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}