[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: 1e9d9ec3-c429-4f4d-ac3c-96acd2d2d7dd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CCCCCCCCCCCCOC1C(C(C(C(O1)C)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)OC(=O)C)OC4C(C(C(C(O4)C)OC(=O)C)OC(=O)C)O)OC(=O)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)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)OC(=O)C)OC(=O)C)O)OC(=O)C)O)O)O
• InChI: InChI=1S/C46H76O22/c1-11-12-13-14-15-16-17-18-19-20-21-56-43-32(53)31(52)35(22(2)57-43)66-44-34(55)40(37(24(4)58-44)62-27(7)48)67-46-42(65-30(10)51)41(38(25(5)60-46)63-28(8)49)68-45-33(54)39(64-29(9)50)36(23(3)59-45)61-26(6)47/h22-25,31-46,52-55H,11-21H2,1-10H3/t22-,23-,24-,25-,31-,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46-/m0/s1
• InChI Key: GBKNKYWIOBGJMA-LZZPPLFZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₂₂
• Molecular Weight: 981.10 g/mol
• Exact Mass: 980.48282405 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: 3.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.45%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.99%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.30%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.47%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.41%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.99%	92.08%
CHEMBL5255	O00206	Toll-like receptor 4	86.36%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.70%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.30%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.20%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.14%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.88%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.86%	85.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.65%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.18%	97.36%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.08%	81.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.20%	91.81%

Plants that contains it

• Cleistopholis patens

Cross-Links

• PubChem: 14056038
• LOTUS: LTS0164469
• wikiData: Q105005910