[(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate

Details

• Internal ID: 973e062e-4736-422e-a176-2408187c4e2c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5C(OC(=O)CC5OC)C)C)C)C)OC(=O)C)OC)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@@H]5[C@H](OC(=O)C[C@H]5OC)C)C)C)C)OC(=O)C)OC)O
• InChI: InChI=1S/C36H60O18/c1-15-29(40)34(44-10)35(50-20(6)37)36(49-15)54-33-19(5)48-28(14-24(33)43-9)53-32-18(4)47-27(13-23(32)42-8)51-30-16(2)46-26(11-21(30)38)52-31-17(3)45-25(39)12-22(31)41-7/h15-19,21-24,26-36,38,40H,11-14H2,1-10H3/t15-,16-,17-,18-,19-,21+,22-,23+,24+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+/m1/s1
• InChI Key: QMGCPFHDOFHSKK-SEAIEXFTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₁₈
• Molecular Weight: 780.80 g/mol
• Exact Mass: 780.37796506 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 0.30

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	95.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.21%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.67%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.37%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.10%	91.19%
CHEMBL2581	P07339	Cathepsin D	88.63%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.49%	97.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.33%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.13%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.29%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.38%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	81.53%	92.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.20%	83.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.35%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.10%	94.73%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 25149303
• LOTUS: LTS0072882
• wikiData: Q105223947