Emodin 1-glucoside

Details

• Internal ID: 0a24b398-8b09-4957-abf1-215b94cf5041
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1,3-dihydroxy-6-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
• SMILES (Canonical): CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O
• InChI: InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3
• InChI Key: ZXXFEBMBNPRRSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₁₀
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.10564683 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 0.90

Synonyms

• AKOS003672872
• FT-0775644

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
CHEMBL2581	P07339	Cathepsin D	97.75%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.92%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.76%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.18%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.13%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.33%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.98%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.95%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.75%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.83%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.56%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.28%	86.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.82%	96.90%
CHEMBL226	P30542	Adenosine A1 receptor	81.25%	95.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.73%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.03%	96.95%

Plants that contains it

• Bergenia hissarica
• Isatis tinctoria
• Picramnia teapensis
• Rheum palmatum
• Rumex nepalensis
• Selaginella delicatula

Cross-Links

• PubChem: 13084799
• LOTUS: LTS0204877
• wikiData: Q105385888