[2-[2,5-Bis(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(5-methylheptanoyloxy)oxan-4-yl] 5-methylheptanoate

Details

• Internal ID: ee495355-c8d3-482b-9a40-80f004c55990
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [2-[2,5-bis(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(5-methylheptanoyloxy)oxan-4-yl] 5-methylheptanoate
• SMILES (Canonical): CCC(C)CCCC(=O)OC1C(C(OC(C1OC(=O)CCCC(C)CC)OC2(C(C(C(O2)COC(=O)C)O)O)COC(=O)C)CO)O
• SMILES (Isomeric): CCC(C)CCCC(=O)OC1C(C(OC(C1OC(=O)CCCC(C)CC)OC2(C(C(C(O2)COC(=O)C)O)O)COC(=O)C)CO)O
• InChI: InChI=1S/C32H54O15/c1-7-18(3)11-9-13-24(36)44-28-26(38)22(15-33)43-31(29(28)45-25(37)14-10-12-19(4)8-2)47-32(17-42-21(6)35)30(40)27(39)23(46-32)16-41-20(5)34/h18-19,22-23,26-31,33,38-40H,7-17H2,1-6H3
• InChI Key: NQOOVYISLGIOTP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₁₅
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.34627101 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 2.70

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	98.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.70%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.47%	97.25%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	92.61%	82.50%
CHEMBL226	P30542	Adenosine A1 receptor	92.57%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	92.15%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.71%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	90.68%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.85%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.44%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	88.57%	97.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.11%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.14%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.48%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.44%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	84.36%	98.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.32%	93.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.35%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.35%	96.90%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.71%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.63%	94.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.09%	92.32%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.80%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.09%	92.86%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.03%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.00%	96.47%

Plants that contains it

• Nicotiana gossei

Cross-Links

• PubChem: 85098371
• LOTUS: LTS0020483
• wikiData: Q105184014