Chrysophanol tetraglucoside

Details

• Internal ID: 3941b392-55d4-4e40-8395-56ed064d98a0
• 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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)C(=O)C7=C(C2=O)C=CC=C7O
• 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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)C(=O)C7=C(C2=O)C=CC=C7O
• InChI: InChI=1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3/t16-,17-,18-,19-,23-,24-,25-,26-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1
• InChI Key: CWGIPJXDFYVNHH-FTBXXNAOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₀O₂₄
• Molecular Weight: 902.80 g/mol
• Exact Mass: 902.26920246 g/mol
• Topological Polar Surface Area (TPSA): 391.00 Ų
• XlogP: -4.60

Synonyms

• 120181-08-0
• Chrysophanol 1-O-beta-tetraglucoside
• 9,10-Anthracenedione, 1-[(O-beta-D-glucopyranosyl-(1-->6)-O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-
• DTXSID701100402
• HY-N8206
• AKOS040760327
• FS-7257
• CS-0140303
• E88743
• 1-[(O-| cent-D-glucopyranosyl-(1 inverted exclamation marku6)-O-|A-D-glucopyranosyl-(1 inverted exclamation marku3)-O-|A-D-glucopyranosyl-(1 inverted exclamation marku6)-|A-D-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthracenedione
• 1-[(O-beta-D-Glucopyranosyl-(1-->6)-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 tora

Cross-Links

• PubChem: 11972361
• LOTUS: LTS0076828
• wikiData: Q104971247