1,6,8-Trihydroxy-3-methylanthraquinone 1-O-rhamnosyl(1-2)glucoside

Details

• Internal ID: 3a3263c7-cfe9-40d5-a995-bc6481e9d106
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,8-dihydroxy-3-methylanthracene-9,10-dione
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=CC4=C3C(=O)C5=C(C4=O)C=C(C=C5O)O)C)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=CC4=C3C(=O)C5=C(C4=O)C=C(C=C5O)O)C)CO)O)O)O)O)O
• InChI: InChI=1S/C27H30O14/c1-8-3-11-17(21(34)16-12(19(11)32)5-10(29)6-13(16)30)14(4-8)39-27-25(23(36)20(33)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,20,22-31,33,35-37H,7H2,1-2H3/t9-,15+,18-,20+,22+,23-,24+,25+,26-,27+/m0/s1
• InChI Key: PWVDAXDKFKBTFL-QWVHOXPHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₄
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.16355563 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: -0.20

Synonyms

• 1,6,8-Trihydroxy-3-methylanthraquinone 1-O-rhamnosyl(1-2)glucoside
• 1,6,8-Tmarg
• 1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,8-dihydroxy-3-methylanthracene-9,10-dione
• DTXSID60160093
• 9,10-Anthracenedione, 1-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-6,8-dihydroxy-3-methyl-

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
CHEMBL1951	P21397	Monoamine oxidase A	99.05%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.74%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.52%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.75%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	94.41%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.30%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.50%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.34%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.59%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.30%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.36%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	87.16%	95.93%
CHEMBL4208	P20618	Proteasome component C5	86.77%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.11%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.34%	86.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.23%	96.90%

Plants that contains it

• Rhamnus formosana

Cross-Links

• PubChem: 132034
• LOTUS: LTS0203269
• wikiData: Q83028473