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

Details

• Internal ID: d1327b18-176c-4239-9355-189300dcf640
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: (11R)-11-[(2R,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyhexadecanoic acid
• SMILES (Canonical): CCCCCC(CCCCCCCCCC(=O)O)OC1C(C(C(CO1)O)O)OC2C(C(C(C(O2)C)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
• SMILES (Isomeric): CCCCC[C@H](CCCCCCCCCC(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]2[C@H]([C@H]([C@H](C(O2)C)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]5C([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
• InChI: InChI=1S/C45H80O24/c1-5-6-12-15-23(16-13-10-8-7-9-11-14-17-26(48)49)64-45-40(28(51)24(47)19-60-45)69-42-35(58)32(55)37(21(3)62-42)66-44-36(59)39(68-43-34(57)31(54)29(52)25(18-46)65-43)38(22(4)63-44)67-41-33(56)30(53)27(50)20(2)61-41/h20-25,27-47,50-59H,5-19H2,1-4H3,(H,48,49)/t20-,21?,22+,23-,24-,25-,27+,28+,29-,30-,31+,32-,33+,34?,35+,36+,37+,38+,39+,40-,41+,42+,43+,44-,45-/m1/s1
• InChI Key: AMLDKRHUGXEVNP-WMIXUMDASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₈₀O₂₄
• Molecular Weight: 1005.10 g/mol
• Exact Mass: 1004.50395341 g/mol
• Topological Polar Surface Area (TPSA): 372.00 Ų
• XlogP: -1.20

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
CHEMBL3060	Q9Y345	Glycine transporter 2	97.68%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	94.75%	92.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	92.23%	97.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.93%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.36%	97.36%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.86%	97.29%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.48%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.56%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.30%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.29%	91.24%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.85%	92.08%
CHEMBL340	P08684	Cytochrome P450 3A4	84.73%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.51%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.65%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.44%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.25%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.83%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.72%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.71%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.83%	92.32%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	81.22%	98.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.40%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.29%	93.00%

Plants that contains it

• Operculina macrocarpa

Cross-Links

• PubChem: 101587897
• LOTUS: LTS0137770
• wikiData: Q104914717