[(2R,3R,4R,5R,6R)-5-hydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-3,4-bis[[(2R)-2-methylbutanoyl]oxy]oxan-2-yl]methyl decanoate

Details

• Internal ID: 20fb9a82-e70e-4d61-b4fa-1e07812b5c41
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-hydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-3,4-bis[[(2R)-2-methylbutanoyl]oxy]oxan-2-yl]methyl decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C(C)C)CO)O)OC(=O)C(C)CC)OC(=O)C(C)CC
• SMILES (Isomeric): CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C(C)C)CO)O)OC(=O)[C@H](C)CC)OC(=O)[C@H](C)CC
• InChI: InChI=1S/C36H62O15/c1-8-11-12-13-14-15-16-17-26(39)45-19-25-29(47-33(43)22(6)9-2)30(48-34(44)23(7)10-3)28(41)35(46-25)51-36(20-38)31(49-32(42)21(4)5)27(40)24(18-37)50-36/h21-25,27-31,35,37-38,40-41H,8-20H2,1-7H3/t22-,23-,24-,25-,27-,28-,29-,30-,31+,35-,36+/m1/s1
• InChI Key: FCBUZDHDEYIZQS-JBKWEQOQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₅
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.40887127 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 5.20

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	98.18%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	97.58%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	97.26%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.64%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.65%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	95.44%	92.50%
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.07%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.88%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.19%	96.61%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.08%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.80%	96.47%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.57%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.61%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.98%	94.45%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.90%	83.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.62%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	90.12%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.99%	82.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.92%	91.81%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.85%	95.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.45%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.69%	91.24%
CHEMBL2885	P07451	Carbonic anhydrase III	86.57%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.78%	93.56%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.66%	92.32%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.64%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.58%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.52%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.84%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.54%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.17%	95.50%
CHEMBL3180	O00748	Carboxylesterase 2	83.76%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.50%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.93%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.04%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.61%	96.77%

Plants that contains it

• Solanum berthaultii

Cross-Links

• PubChem: 163057484
• LOTUS: LTS0089675
• wikiData: Q104993069