(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-2-[(1E,5E,10R)-11-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-1,5-dienoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 2f12f5dc-da4a-4da5-b0eb-808eaa05f3cd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-2-[(1E,5E,10R)-11-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-1,5-dienoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC=C(C)CCC=C(C)CCCC(C)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O/C=C(\C)/CC/C=C(\C)/CCC[C@@H](C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)CO)O)O)O)O
• InChI: InChI=1S/C44H76O24/c1-17(9-7-11-18(2)15-59-43-38(33(55)28(50)23(13-45)64-43)67-41-35(57)31(53)26(48)21(5)62-41)10-8-12-19(3)16-60-44-39(68-42-36(58)32(54)27(49)22(6)63-42)37(29(51)24(14-46)65-44)66-40-34(56)30(52)25(47)20(4)61-40/h10,16,18,20-58H,7-9,11-15H2,1-6H3/b17-10+,19-16+/t18-,20+,21-,22+,23-,24+,25+,26-,27+,28-,29+,30-,31+,32-,33+,34+,35-,36+,37-,38-,39+,40-,41+,42-,43-,44+/m1/s1
• InChI Key: OAEIEZZFMUVSDP-DTXMUUGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₆O₂₄
• Molecular Weight: 989.10 g/mol
• Exact Mass: 988.47265329 g/mol
• Topological Polar Surface Area (TPSA): 376.00 Ų
• XlogP: -2.60

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	97.77%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.68%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.33%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.22%	96.47%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.86%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.90%	96.00%
CHEMBL4683	Q12884	Fibroblast activation protein alpha	84.98%	93.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.96%	89.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.90%	98.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.80%	95.58%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.43%	97.29%
CHEMBL226	P30542	Adenosine A1 receptor	83.63%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.34%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.51%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.18%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.83%	98.75%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.06%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.98%	97.25%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.50%	92.32%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.29%	91.24%

Plants that contains it

• Diospyros kaki
• Mangifera indica
• Panzerina lanata
• Pittosporum tobira
• Sapindus mukorossi

Cross-Links

• PubChem: 162941191
• LOTUS: LTS0086202
• wikiData: Q3347162