Ellagic Acid

Representations & DB's id
ChEBI:	CHEBI:4775
ChEMBL:	CHEMBL6246
PubChem:	5281855
IUPAC:	6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Standard InChI:	InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
Standard InChI Key:	AFSDNFLWKVMVRB-UHFFFAOYSA-N
SMILES:	Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O

Molecular propeties
AlogP:	1.31
Hydrogen bonds acceptors:	8
Hydrogen bonds donors:	4
Rotatable bonds:	0
Number of rings:	4
Molecular Weight:	302.01
Topological polar surface area:	134
Number of aromatic rings:	4
Fsp3:	0
Number of carbons:	14

Plant sources

Part of plant	Plant name	Ref.
Fructus	Punica granatum
Fructus	Punica granatum
Fructus	Punica granatum
Plant	Rubus idaeus
Semen	Juglans regia
Semen	Juglans regia
Plant	Thymus vulgaris
Plant	Bidens tripartita

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
IC50	7500 nM	Glycogen synthase kinase-3 beta	P49841
IC50	40000 nM	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	Q13627
IC50	40000 nM	Tyrosine-protein kinase receptor RET	P07949
IC50	40000 nM	Tyrosine-protein kinase receptor FLT3	P36888
IC50	40 nM	Casein kinase II alpha	P68400
Ki	2320 nM	Carbonic anhydrase I	P00915
Ki	2180 nM	Carbonic anhydrase II	P00918
Ki	10500 nM	Carbonic anhydrase III	P07451
Ki	9080 nM	Carbonic anhydrase IV	P22748
Ki	7590 nM	Carbonic anhydrase VA	P35218
Ki	12700 nM	Carbonic anhydrase VB	Q9Y2D0
Ki	7060 nM	Carbonic anhydrase VI	P23280
Ki	6320 nM	Carbonic anhydrase VII	P43166
Ki	9370 nM	Carbonic anhydrase IX	Q16790
Ki	10100 nM	Carbonic anhydrase XII	O43570
Ki	8910 nM	Carbonic anhydrase XIV	Q9ULX7
Potency	1122 nM	Ubiquitin carboxyl-terminal hydrolase 2	O75604
Potency	3981.1 nM	Prelamin-A/C	P02545
Potency	3981.1 nM	ATP-dependent DNA helicase Q1	P46063
Potency	3162.3 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	1584.9 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	125.9 nM	ATP-dependent DNA helicase Q1	P46063
Potency	562.3 nM	ATP-dependent DNA helicase Q1	P46063
Potency	7079.5 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	794.3 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	2511.9 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	10000 nM	Hemoglobin beta chain	P68871
Potency	79432.8 nM	Glyceraldehyde-3-phosphate dehydrogenase liver	P04406
Potency	11220.2 nM	Histone-lysine N-methyltransferase MLL	Q03164
Potency	14.1 nM	DNA-(apurinic or apyrimidinic site) lyase	P27695
IC50	100000 nM	Heat shock 70 kDa protein 1	P0DMV8
IC50	100000 nM	Heat shock 70 kDa protein 1	P0DMV8
Potency	70.8 nM	Tyrosyl-DNA phosphodiesterase 1	Q9NUW8
Potency	50.1 nM	Tyrosyl-DNA phosphodiesterase 1	Q9NUW8
Potency	100 nM	Tyrosyl-DNA phosphodiesterase 1	Q9NUW8
Potency	39810.7 nM	Thyroid hormone receptor beta-1	P10828
Potency	31622.8 nM	Cytochrome P450 2C19	P33261
Potency	25118.9 nM	Thyroid hormone receptor beta-1	P10828
Potency	31622.8 nM	Microtubule-associated protein tau	P10636
Potency	12589.3 nM	Microtubule-associated protein tau	P10636
Potency	14125.4 nM	Microtubule-associated protein tau	P10636
Potency	5011.9 nM	Arachidonate 15-lipoxygenase	P16050
Potency	22387.2 nM	Microtubule-associated protein tau	P10636
Potency	39810.7 nM	Microtubule-associated protein tau	P10636
Potency	35481.3 nM	Microtubule-associated protein tau	P10636
Potency	19952.6 nM	MAP kinase ERK2	P28482
IC50	142 nM	Mothers against decapentaplegic homolog 3	P84022
IC50	99200 nM	Heat shock cognate 71 kDa protein	P11142
IC50	54000 nM	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820
Potency	891.3 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	891.3 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	125.9 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	19952.6 nM	Serine-protein kinase ATM	Q13315
Potency	251.2 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	31622.8 nM	Cellular tumor antigen p53	P04637
Potency	12589.3 nM	Cellular tumor antigen p53	P04637
Potency	4466.8 nM	Lysosomal alpha-glucosidase	P10253
IC50	760 nM	Heat shock 70 kDa protein 1	P0DMV8
Potency	15848.9 nM	Bloom syndrome protein	P54132
Potency	1122 nM	Bloom syndrome protein	P54132
Potency	1995.3 nM	Bloom syndrome protein	P54132
IC50	100000 nM	Heat shock cognate 71 kDa protein	P11142
Potency	223.9 nM	ATP-dependent DNA helicase Q1	P46063
Potency	158.5 nM	DNA polymerase beta	P06746
Potency	39810.7 nM	Cytochrome P450 2C9	P11712
IC50	22800 nM	Glutathione reductase	P00390
IC50	77100 nM	Glutathione S-transferase Pi	P09211
Others	87 %	Glutathione reductase	P00390
Others	85 %	Glutathione reductase	P00390
Potency	707.9 nM	Lysine-specific demethylase 4A	O75164
IC50	1230 nM	Dual specificity protein phosphatase 3	P51452
Potency	25118.9 nM	Histone acetyltransferase GCN5	Q92830
Potency	4 nM	Tyrosyl-DNA phosphodiesterase 1	Q9NUW8
Potency	1258.9 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	794.3 nM	Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8
Potency	1258.9 nM	Arachidonate 15-lipoxygenase, type II	O15296
Potency	6309.6 nM	Arachidonate 15-lipoxygenase, type II	O15296
IC50	980 nM	Dual specificity protein phosphatase 3	P51452
IC50	200 nM	Aldose reductase	P15121
IC50	3340 nM	Serine/threonine-protein kinase AKT	P31749
IC50	510 nM	NUAK family SNF1-like kinase 1	O60285
IC50	2480 nM	Serine/threonine-protein kinase Aurora-A	O14965
IC50	2500 nM	Serine/threonine-protein kinase Aurora-B	Q96GD4
IC50	1760 nM	Serine/threonine-protein kinase B-raf	P15056
IC50	690 nM	Epidermal growth factor receptor erbB1	P00533
IC50	1830 nM	Ephrin type-B receptor 4	P54760
IC50	3540 nM	Receptor protein-tyrosine kinase erbB-2	P04626
IC50	3110 nM	Focal adhesion kinase 1	Q05397
IC50	250 nM	Insulin-like growth factor I receptor	P08069
IC50	800 nM	Tyrosine-protein kinase SRC	P12931
IC50	790 nM	Vascular endothelial growth factor receptor 2	P35968
IC50	1540 nM	Vascular endothelial growth factor receptor 3	P35916
IC50	340 nM	Insulin receptor	P06213
IC50	580 nM	Hepatocyte growth factor receptor	P08581
IC50	1300 nM	Platelet-derived growth factor receptor beta	P09619
IC50	3340 nM	Serine/threonine-protein kinase PLK1	P53350
IC50	2970 nM	Serine/threonine-protein kinase PLK4	O00444
IC50	260 nM	Tyrosine-protein kinase TIE-2	Q02763
IC50	2370 nM	Mitogen-activated protein kinase kinase kinase 8	P41279
EC50	110 nM	G-protein coupled receptor 35	Q9HC97
EC50	2960 nM	G-protein coupled receptor 35	Q9HC97
IC50	100 nM	G-protein coupled receptor 35	Q9HC97
Others	3.4	G-protein coupled receptor 35	Q9HC97
Potency	4.6 nM	Geminin	O75496
Potency	2818.4 nM	Glutaminase kidney isoform, mitochondrial	O94925
Potency	31238.4 nM	Geminin	O75496
Ki	79800 nM	Carbonic anhydrase IX	Q16790
Ki	68200 nM	Carbonic anhydrase I	P00915
Ki	8790 nM	Carbonic anhydrase VII	P43166
Ki	8150 nM	Carbonic anhydrase XII	O43570
Ki	4240 nM	Carbonic anhydrase XIII	Q8N1Q1
Ki	100000 nM	Carbonic anhydrase II	P00918
Others	40 %	Epoxide hydratase	P34913
IC50	20700 nM	Epoxide hydratase	P34913
IC50	3900 nM	Beta-secretase 1	P56817
IC50	25000 nM	Histone-arginine methyltransferase CARM1	Q86X55
Others	50 %	Histone-arginine methyltransferase CARM1	Q86X55

Ellagic Acid

Representations & DB's id

Molecular propeties

Plant sources

In vitro data