emodin-3-O-sulphate

Details

• Internal ID: a4756748-72e4-4ee3-aecc-f76c97d712bb
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate
• InChI: InChI=1S/C15H10O8S/c1-6-2-8-12(10(16)3-6)15(19)13-9(14(8)18)4-7(5-11(13)17)23-24(20,21)22/h2-5,16-17H,1H3,(H,20,21,22)
• InChI Key: UEUSMICBGBJADX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₈S
• Molecular Weight: 350.30 g/mol
• Exact Mass: 350.00963845 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 2.10

Synonyms

• SCHEMBL23199035

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.79%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.44%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.62%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.27%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	89.99%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.75%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.31%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.43%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.56%	91.11%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.19%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.96%	93.03%
CHEMBL2056	P21728	Dopamine D1 receptor	80.51%	91.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.15%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585570
• LOTUS: LTS0124910
• wikiData: Q77479018