[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1S,3R,4S,5S,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl] dodecanoate

Details

• Internal ID: 7bdbe927-be26-4f4b-ba5a-55f202fcf813
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1S,3R,4S,5S,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl] dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)CO)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@@H]([C@H](O4)CO)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)O)O
• InChI: InChI=1S/C57H100O21/c1-8-11-13-14-15-16-19-22-27-31-40(60)74-52-45(65)48(76-54-44(64)43(63)47(34(5)68-54)75-53(67)33(4)10-3)35(6)70-56(52)77-49-36(7)69-55-46(66)50(49)73-39(59)30-26-23-20-17-18-21-25-29-37(28-24-12-9-2)71-57-51(78-55)42(62)41(61)38(32-58)72-57/h33-38,41-52,54-58,61-66H,8-32H2,1-7H3/t33-,34-,35-,36-,37-,38+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,52+,54-,55-,56-,57+/m0/s1
• InChI Key: PNKDMMJOLNPXAC-ADJADZDHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₀O₂₁
• Molecular Weight: 1121.40 g/mol
• Exact Mass: 1120.67571019 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 8.80

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
CHEMBL2581	P07339	Cathepsin D	99.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.16%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	96.67%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	96.45%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.99%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.76%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.90%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.89%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.98%	96.47%
CHEMBL4072	P07858	Cathepsin B	91.15%	93.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.81%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.56%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.77%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	88.13%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.42%	96.21%
CHEMBL299	P17252	Protein kinase C alpha	87.19%	98.03%
CHEMBL340	P08684	Cytochrome P450 3A4	87.15%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.02%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.88%	95.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.57%	97.29%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.23%	82.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.13%	98.75%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	85.75%	90.24%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.53%	96.38%
CHEMBL237	P41145	Kappa opioid receptor	85.52%	98.10%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.47%	96.77%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.38%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.84%	97.36%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.81%	97.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.66%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.39%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.27%	94.33%
CHEMBL1968	P07099	Epoxide hydrolase 1	84.14%	98.57%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.79%	95.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.54%	90.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.54%	92.86%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.20%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.08%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.27%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.29%	95.56%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.83%	96.37%
CHEMBL2514	O95665	Neurotensin receptor 2	80.04%	100.00%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 42605312
• LOTUS: LTS0102297
• wikiData: Q105212005