(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2S,3R,4S,6R)-4-methoxy-6-[(3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: ed8bb79d-cb67-4f19-b014-81b339ed5296
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2S,3R,4S,6R)-4-methoxy-6-[(3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CCC7(C8C9COC8(OC7(C6CC=C5C4)O9)C)C)C)C)C)O)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)OC
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@@H](C[C@@H]2OC)O[C@H]3[C@H](C[C@@H](OC3C)O[C@H]4CC[C@@]5([C@H]6CC[C@@]7([C@@H]8[C@H]9CO[C@@]8(O[C@]7([C@@H]6CC=C5C4)O9)C)C)C)OC)C)O)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
• InChI: InChI=1S/C54H86O21/c1-24-45(70-40-21-35(62-10)48(27(4)67-40)73-50-44(59)43(58)42(57)36(22-55)69-50)32(56)18-38(64-24)71-46-26(3)66-41(20-34(46)61-9)72-47-25(2)65-39(19-33(47)60-8)68-29-13-15-51(5)28(17-29)11-12-31-30(51)14-16-52(6)49-37-23-63-53(49,7)75-54(31,52)74-37/h11,24-27,29-50,55-59H,12-23H2,1-10H3/t24-,25?,26+,27-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54+/m1/s1
• InChI Key: JIDYURUWGPRRGE-ZALCZCDDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₁
• Molecular Weight: 1071.20 g/mol
• Exact Mass: 1070.56615975 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: 2.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.95%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.77%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.88%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.56%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.21%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	92.18%	95.00%
CHEMBL2996	Q05655	Protein kinase C delta	90.90%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.20%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	89.11%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.10%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.36%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.95%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.88%	95.89%
CHEMBL4072	P07858	Cathepsin B	87.33%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.51%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.47%	95.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.28%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.37%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.17%	91.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.00%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.55%	91.24%
CHEMBL2581	P07339	Cathepsin D	80.82%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.13%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163194334
• LOTUS: LTS0202099
• wikiData: Q105128947