Rha(a1-3)Rha4Ac(a1-3)Rha2Ac4Ac(a1-3)[hexanoyl(-4)]Rha(a)-O-octyl

Details

• Internal ID: 358f8b74-de99-48ca-a0ef-8a856aa9d33f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
• SMILES (Canonical): CCCCCCCCOC1C(C(C(C(O1)C)OC(=O)CCCCC)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)OC(=O)C)OC4C(C(C(C(O4)C)O)O)O)O)OC(=O)C)O
• SMILES (Isomeric): CCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)CCCCC)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)OC(=O)C)O
• InChI: InChI=1S/C44H74O21/c1-10-12-14-15-16-18-20-54-41-32(52)37(35(23(5)56-41)62-28(48)19-17-13-11-2)64-44-40(61-27(9)47)39(36(24(6)58-44)60-26(8)46)65-43-33(53)38(34(22(4)57-43)59-25(7)45)63-42-31(51)30(50)29(49)21(3)55-42/h21-24,29-44,49-53H,10-20H2,1-9H3/t21-,22-,23-,24-,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44-/m0/s1
• InChI Key: VIYAYWONMXCWLM-IJYWWYSQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₄O₂₁
• Molecular Weight: 939.00 g/mol
• Exact Mass: 938.47225936 g/mol
• Topological Polar Surface Area (TPSA): 280.00 Ų
• XlogP: 2.80

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
CHEMBL3060	Q9Y345	Glycine transporter 2	97.49%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	93.93%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.72%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.96%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.76%	85.94%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.83%	97.36%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.51%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	87.16%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.14%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.67%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.09%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.90%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.51%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.13%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.51%	92.86%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.43%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.37%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.16%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	80.54%	91.49%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.17%	100.00%

Plants that contains it

• Mezzettia parviflora

Cross-Links

• PubChem: 101884860
• LOTUS: LTS0086424
• wikiData: Q105287090