(2S,4S,5S)-2-[(3R,4R,6S)-5-hydroxy-6-[(3R,4R,6S)-6-[(3R,4R,6S)-6-[(3S,4R,6R)-4-hydroxy-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-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: cd593576-cbb7-4930-88bd-50199181246f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,4S,5S)-2-[(3R,4R,6S)-5-hydroxy-6-[(3R,4R,6S)-6-[(3R,4R,6S)-6-[(3S,4R,6R)-4-hydroxy-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-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-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)OC2CCC3(C4CCC5(C6C7COC6(OC5(C4CC=C3C2)O7)C)C)C)O)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)OC)O)OC)OC
• SMILES (Isomeric): CC1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@@H]6[C@H]7CO[C@@]6(O[C@]5([C@@H]4CC=C3C2)O7)C)C)C)O)O[C@H]8C[C@H]([C@@H](C(O8)C)O[C@H]9C[C@H]([C@@H](C(O9)C)O[C@H]1C([C@H]([C@@H](C(O1)C)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O)OC)O)OC)OC
• InChI: InChI=1S/C54H86O22/c1-23-43(31(56)18-36(65-23)69-28-13-15-51(5)27(17-28)11-12-30-29(51)14-16-52(6)48-35-22-64-53(48,7)76-54(30,52)75-35)71-37-19-32(61-8)44(24(2)66-37)72-38-20-33(62-9)45(25(3)67-38)73-50-42(60)47(63-10)46(26(4)68-50)74-49-41(59)40(58)39(57)34(21-55)70-49/h11,23-26,28-50,55-60H,12-22H2,1-10H3/t23?,24?,25?,26?,28-,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-/m0/s1
• InChI Key: CYZMTPXCWHTCPU-FRBZFRAASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₂
• Molecular Weight: 1087.20 g/mol
• Exact Mass: 1086.56107437 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: 1.30

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	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.12%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	98.33%	95.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.92%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.82%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.60%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.14%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.94%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.82%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.69%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.19%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.85%	95.89%
CHEMBL4072	P07858	Cathepsin B	86.78%	93.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.65%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.28%	97.33%
CHEMBL2996	Q05655	Protein kinase C delta	84.88%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.41%	95.50%
CHEMBL2581	P07339	Cathepsin D	83.52%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.22%	91.24%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.61%	97.36%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.93%	91.71%
CHEMBL1937	Q92769	Histone deacetylase 2	81.41%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.07%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162925014
• LOTUS: LTS0081267
• wikiData: Q104972620