[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2,5-bis(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(5-methylhexanoyloxy)oxan-3-yl] (5S)-5-methylheptanoate

Details

• Internal ID: b02f943c-5bd1-47fe-9c94-3cf1e608f789
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2,5-bis(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(5-methylhexanoyloxy)oxan-3-yl] (5S)-5-methylheptanoate
• SMILES (Canonical): CCC(C)CCCC(=O)OC1C(C(C(OC1OC2(C(C(C(O2)COC(=O)C)O)O)COC(=O)C)CO)O)OC(=O)CCCC(C)C
• SMILES (Isomeric): CC[C@H](C)CCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)COC(=O)C)CO)O)OC(=O)CCCC(C)C
• InChI: InChI=1S/C31H52O15/c1-7-18(4)11-9-13-24(36)44-28-27(43-23(35)12-8-10-17(2)3)25(37)21(14-32)42-30(28)46-31(16-41-20(6)34)29(39)26(38)22(45-31)15-40-19(5)33/h17-18,21-22,25-30,32,37-39H,7-16H2,1-6H3/t18-,21+,22+,25+,26+,27-,28+,29-,30+,31-/m0/s1
• InChI Key: JPADWXDVXFLVFE-CNCWNEFLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₁₅
• Molecular Weight: 664.70 g/mol
• Exact Mass: 664.33062095 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 2.20

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	98.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	94.03%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.14%	97.25%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	92.61%	82.50%
CHEMBL5255	O00206	Toll-like receptor 4	91.18%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	91.13%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.91%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.47%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	88.96%	97.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.55%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.97%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.11%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.48%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.73%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.08%	97.21%
CHEMBL299	P17252	Protein kinase C alpha	83.95%	98.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.11%	96.90%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.99%	85.14%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.07%	92.32%
CHEMBL2514	O95665	Neurotensin receptor 2	81.80%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.63%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.55%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.50%	92.86%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.45%	94.00%
CHEMBL237	P41145	Kappa opioid receptor	81.36%	98.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.48%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.38%	96.47%

Plants that contains it

• Nicotiana gossei

Cross-Links

• PubChem: 162981097
• LOTUS: LTS0205979
• wikiData: Q105132621