[(9S)-4,5,9-trihydroxy-10-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl]methyl (2R,3S)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate

Details

• Internal ID: dd3e02c9-04a0-4269-90f6-15551aecd139
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [(9S)-4,5,9-trihydroxy-10-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl]methyl (2R,3S)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
• SMILES (Canonical): CC(C(C)OC1C(C(C(C(O1)CO)O)O)O)C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3(C5C(C(C(C(O5)CO)O)O)O)O)C=CC=C4O
• SMILES (Isomeric): C[C@H]([C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C([C@]3([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C=CC=C4O
• InChI: InChI=1S/C32H40O17/c1-11(12(2)47-31-28(43)26(41)23(38)19(9-34)49-31)30(44)46-10-13-6-15-21(17(36)7-13)24(39)20-14(4-3-5-16(20)35)32(15,45)29-27(42)25(40)22(37)18(8-33)48-29/h3-7,11-12,18-19,22-23,25-29,31,33-38,40-43,45H,8-10H2,1-2H3/t11-,12+,18-,19-,22-,23-,25+,26+,27-,28-,29-,31-,32+/m1/s1
• InChI Key: WSPTZOHIIFSZII-RGPYKSAXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₀O₁₇
• Molecular Weight: 696.60 g/mol
• Exact Mass: 696.22654980 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: -2.00

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.62%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	96.67%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.30%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.88%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.70%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.37%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.92%	96.38%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.43%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.39%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.21%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.88%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.74%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	87.36%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.41%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.04%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.70%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.36%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.36%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.03%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.20%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.26%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	81.53%	91.19%
CHEMBL2535	P11166	Glucose transporter	81.11%	98.75%

Plants that contains it

• Aloe littoralis

Cross-Links

• PubChem: 102316890
• LOTUS: LTS0198325
• wikiData: Q105312027