Chrysophanol triglucoside

Details

• Internal ID: 54f3242f-beaf-4407-95a9-4bd024a6608f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dione
• SMILES (Canonical): CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
• InChI: InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3/t15-,16-,17-,21-,22-,23-,25+,26+,27-,28-,29-,30+,31-,32-,33+/m1/s1
• InChI Key: SOWISUOFXLRAML-VULFOYAMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₁₉
• Molecular Weight: 740.70 g/mol
• Exact Mass: 740.21637904 g/mol
• Topological Polar Surface Area (TPSA): 312.00 Ų
• XlogP: -2.50

Synonyms

• 120181-07-9
• 9,10-Anthracenedione, 1-[(O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-
• DTXSID401104805
• HY-N7599
• AKOS040756540
• CS-0134743
• D85142
• 1-[(O-beta-D-Glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthracenedione

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	98.90%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	98.86%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.02%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.78%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.60%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.39%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.77%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.33%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.27%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.12%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.36%	96.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.74%	99.15%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.65%	96.90%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.27%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.23%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.84%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.65%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.81%	99.17%

Plants that contains it

• Senna obtusifolia
• Senna tora

Cross-Links

• PubChem: 5317697
• LOTUS: LTS0053582
• wikiData: Q105257250