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

Details

• Internal ID: 244c20ae-711c-4c39-b5da-c88ccad9e2a8
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,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-methyloxan-2-yl]oxyheptadecanoic acid
• SMILES (Canonical): CCCCCCC(CCCCCCCCCC(=O)O)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)O
• SMILES (Isomeric): CCCCCC[C@H](CCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O
• InChI: InChI=1S/C53H94O29/c1-6-7-8-14-17-26(18-15-12-10-9-11-13-16-19-29(56)57)75-51-45(37(65)32(60)24(4)73-51)82-53-47(39(67)34(62)28(21-55)77-53)81-50-42(70)44(43(25(5)74-50)78-48-40(68)35(63)30(58)22(2)71-48)79-52-46(38(66)33(61)27(20-54)76-52)80-49-41(69)36(64)31(59)23(3)72-49/h22-28,30-55,58-70H,6-21H2,1-5H3,(H,56,57)/t22-,23+,24-,25+,26-,27+,28-,30+,31+,32-,33+,34-,35+,36-,37+,38-,39+,40-,41+,42-,43+,44+,45-,46+,47-,48+,49-,50+,51+,52-,53+/m1/s1
• InChI Key: LSULNWMZUOBWRA-NIYMFQSSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₉₄O₂₉
• Molecular Weight: 1195.30 g/mol
• Exact Mass: 1194.58807696 g/mol
• Topological Polar Surface Area (TPSA): 452.00 Ų
• XlogP: -1.80

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	98.39%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.39%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	94.13%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.41%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.55%	97.36%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.72%	97.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.33%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.31%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.91%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	84.85%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.03%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.37%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.79%	96.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.77%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.13%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.09%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	80.82%	93.31%
CHEMBL340	P08684	Cytochrome P450 3A4	80.53%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.28%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.27%	86.33%

Plants that contains it

• Ipomoea purga

Cross-Links

• PubChem: 162896061
• LOTUS: LTS0105044
• wikiData: Q103815850