Emodin

Representations & DB's id
ChEBI:	CHEBI:42223
ChEMBL:	CHEMBL289277
PubChem:	3220
IUPAC:	1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Standard InChI:	InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
Standard InChI Key:	RHMXXJGYXNZAPX-UHFFFAOYSA-N
SMILES:	Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O

Molecular propeties
AlogP:	1.89
Hydrogen bonds acceptors:	5
Hydrogen bonds donors:	3
Rotatable bonds:	0
Number of rings:	3
Molecular Weight:	270.05
Topological polar surface area:	94.8
Number of aromatic rings:	2
Fsp3:	0.067
Number of carbons:	15

Plant sources

Part of plant	Plant name	Ref.
Herba	Hypericum perforatum
Plant	Verbascum thapsiforme
Plant	Lavandula vera
Plant	Tanacetum coccineum
Rhizoma	Rheum palmatum
Rhizoma	Rheum palmatum
Rhizoma	Rheum palmatum
Rhizoma	Rheum palmatum
Rhizoma	Rheum palmatum
Rhizoma	Rheum palmatum
Rhizoma	Rheum palmatum
Rhizoma	Rheum palmatum
Plant	Glycyrrhiza uralensis

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
Others	5 %	Purinergic receptor P2Y12	Q9H244
Ki	10000 nM	Purinergic receptor P2Y12	Q9H244
IC50	2000 nM	Casein kinase II alpha	P68400
IC50	760000 nM	Sialidase 2	Q9Y3R4
Potency	5.6 nM	Prelamin-A/C	P02545
Potency	31622.8 nM	Thyroid stimulating hormone receptor	P16473
Potency	7943.3 nM	Thyroid stimulating hormone receptor	P16473
Potency	2511.9 nM	Thyroid stimulating hormone receptor	P16473
Potency	50118.7 nM	Tyrosyl-DNA phosphodiesterase 1	Q9NUW8
Potency	12589.3 nM	Tyrosyl-DNA phosphodiesterase 1	Q9NUW8
Potency	17782.8 nM	Tyrosyl-DNA phosphodiesterase 1	Q9NUW8
Potency	10000 nM	Microtubule-associated protein tau	P10636
Potency	7943.3 nM	Cytochrome P450 2C19	P33261
Potency	25118.9 nM	Cytochrome P450 2C19	P33261
Potency	112201.8 nM	Thyroid hormone receptor beta-1	P10828
Potency	8912.5 nM	Microtubule-associated protein tau	P10636
Potency	22387.2 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	10000 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	14125.4 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	12589.3 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	10000 nM	Arachidonate 15-lipoxygenase	P16050
Potency	10000 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	12589.3 nM	MAP kinase ERK2	P28482
Potency	7943.3 nM	Thyroid stimulating hormone receptor	P16473
Potency	2511.9 nM	Thyroid stimulating hormone receptor	P16473
Potency	31622.8 nM	Thyroid stimulating hormone receptor	P16473
Potency	35481.3 nM	DNA-(apurinic or apyrimidinic site) lyase	P27695
Potency	11220.2 nM	MAP kinase ERK2	P28482
Potency	20596.2 nM	Niemann-Pick C1 protein	O15118
Potency	3548.1 nM	Bloom syndrome protein	P54132
Potency	12589.3 nM	Thrombopoietin	P40225
Potency	31622.8 nM	Cellular tumor antigen p53	P04637
Potency	398.1 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	31622.8 nM	Cellular tumor antigen p53	P04637
Potency	3548.1 nM	Bloom syndrome protein	P54132
Potency	12589.3 nM	Cytochrome P450 2D6	P10635
Potency	31622.8 nM	Cytochrome P450 2D6	P10635
Potency	10000 nM	Cytochrome P450 3A4	P08684
Potency	11220.2 nM	DNA polymerase beta	P06746
Potency	10000 nM	Cytochrome P450 3A4	P08684
Potency	12589.3 nM	Geminin	O75496
Potency	3981.1 nM	Cytochrome P450 2C9	P11712
Potency	7943.3 nM	Cytochrome P450 2C9	P11712
Potency	12589.3 nM	Thrombopoietin	P40225
Potency	44668.4 nM	Lysine-specific demethylase 4A	O75164
Potency	39810.7 nM	M-phase phosphoprotein 8	Q99549
Potency	10621.3 nM	M-phase phosphoprotein 8	Q99549
Potency	8912.5 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	1683.4 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	22387.2 nM	Chromobox protein homolog 1	P83916
Potency	15003 nM	Flap endonuclease 1	P39748
Others	160 pm/min/mg	UDP-glucuronosyltransferase 1-1	P22309
Others	350 pm/min/mg	UDP-glucuronosyltransferase 1-1	P22309
Others	233 pm/min/mg	UDP-glucuronosyltransferase 1-10	Q9HAW8
Others	149 pm/min/mg	UDP-glucuronosyltransferase 1-3	P35503
Others	0 pm/min/mg	UDP-glucuronosyltransferase 1A4	P22310
Others	0 pm/min/mg	UDP-glucuronosyltransferase 1-6	P19224
Others	809 pm/min/mg	UDP-glucuronosyltransferase 1-8	Q9HAW9
Others	944 pm/min/mg	UDP-glucuronosyltransferase 1-8	Q9HAW9
Others	1900 pm/min/mg	UDP-glucuronosyltransferase 1-9	O60656
Others	71 pm/min/mg	UDP-glucuronosyltransferase 2B15	P54855
IC50	28000 nM	Protein-tyrosine phosphatase 4A3	O75365
Others	80 %	Protein-tyrosine phosphatase 4A3	O75365
IC50	35000 nM	Protein-tyrosine phosphatase 4A3	O75365
Others	70 %	Protein-tyrosine phosphatase 4A3	O75365
Potency	1835.6 nM	Geminin	O75496
Potency	44668.4 nM	Aryl hydrocarbon receptor	P35869
Potency	44668.4 nM	Aryl hydrocarbon receptor	P35869
Potency	22387.2 nM	Cellular tumor antigen p53	P04637
Potency	15848.9 nM	Cellular tumor antigen p53	P04637
Potency	9688.5 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	18833.6 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	25929 nM	Geminin	O75496
Potency	66824.2 nM	Interleukin-8	P10145
Potency	42163.2 nM	Nuclear receptor ROR-gamma	P51449
Potency	28183.8 nM	Transcriptional regulator ERG	P11308
Others	56.4 %	Epoxide hydratase	P34913
IC50	36400 nM	Epoxide hydratase	P34913
IC50	2500 nM	Serine/threonine-protein kinase PIM1	P11309

Emodin

Representations & DB's id

Molecular propeties

Plant sources

In vitro data