(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxytetradecanoic acid

Details

• Internal ID: 3bf23762-6301-481f-b7b3-bde8228ded31
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxytetradecanoic acid
• SMILES (Canonical): CCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)O
• SMILES (Isomeric): CCC[C@@H](CCCCCCC[C@@H](CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O
• InChI: InChI=1S/C44H78O26/c1-5-11-21(13-10-8-6-7-9-12-20(46)14-24(47)48)65-43-38(32(56)28(52)23(67-43)16-61-40-34(58)29(53)25(49)17(2)62-40)70-44-39(31(55)27(51)22(15-45)66-44)69-42-36(60)33(57)37(19(4)64-42)68-41-35(59)30(54)26(50)18(3)63-41/h17-23,25-46,49-60H,5-16H2,1-4H3,(H,47,48)/t17-,18+,19-,20-,21-,22+,23+,25-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-/m0/s1
• InChI Key: YGDXIMXWVFTBGT-AVEKXARDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₈O₂₆
• Molecular Weight: 1023.10 g/mol
• Exact Mass: 1022.47813259 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -4.20

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	97.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.06%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.17%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	90.29%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.55%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.50%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.18%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.33%	86.33%
CHEMBL3776	Q14790	Caspase-8	85.51%	97.06%
CHEMBL3401	O75469	Pregnane X receptor	84.73%	94.73%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	84.62%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.80%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.64%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.60%	96.47%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.07%	97.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.49%	95.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.19%	92.32%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.87%	100.00%

Plants that contains it

• Ipomoea nil

Cross-Links

• PubChem: 21629992
• LOTUS: LTS0107560
• wikiData: Q105348029