(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3R,4S,6R)-6-[[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-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: e9bca6ac-6556-42b1-8575-8d1b556abffd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3R,4S,6R)-6-[[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-10-(hydroxymethyl)-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-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
• InChI: InChI=1S/C55H88O23/c1-24-44(32(62-7)18-37(67-24)71-29-13-16-54(23-57)28(17-29)11-12-31-30(54)14-15-52(5)49-36-22-66-53(49,6)78-55(31,52)77-36)73-38-19-33(63-8)45(25(2)68-38)74-39-20-34(64-9)46(26(3)69-39)75-51-43(61)48(65-10)47(27(4)70-51)76-50-42(60)41(59)40(58)35(21-56)72-50/h11,24-27,29-51,56-61H,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-,55+/m1/s1
• InChI Key: QDDIGHZZODHFSZ-BPZIPSAASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₈O₂₃
• Molecular Weight: 1117.30 g/mol
• Exact Mass: 1116.57163905 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 0.60

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	98.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.71%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.03%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	95.73%	95.93%
CHEMBL1914	P06276	Butyrylcholinesterase	94.98%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.96%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.20%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.54%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.07%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.83%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.65%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.75%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	88.98%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.07%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.51%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	86.17%	94.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.07%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.50%	89.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	84.31%	98.99%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.97%	97.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.40%	91.03%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.50%	97.36%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.41%	91.71%
CHEMBL2581	P07339	Cathepsin D	81.72%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162915111
• LOTUS: LTS0127001
• wikiData: Q105218752