[(2S)-2-tetradecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate

Details

• Internal ID: 08e93770-767f-470e-a98b-7cbfd7092e5a
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
• IUPAC Name: [(2S)-2-tetradecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h35-37,40-48,51-56H,3-34H2,1-2H3/t35-,36-,37-,40-,41-,42+,43+,44-,45-,46+,47+/m1/s1
• InChI Key: LGYCXVJXWRPVSQ-GSYQMMAASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₈O₁₅
• Molecular Weight: 893.20 g/mol
• Exact Mass: 892.61232210 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 10.30

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	97.58%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.37%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	96.58%	92.50%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.07%	85.94%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	93.08%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.26%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.73%	97.29%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.23%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.14%	95.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.93%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	87.07%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.02%	92.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.63%	97.25%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.38%	82.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.71%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.38%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.25%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.93%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.50%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.38%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.34%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.65%	93.56%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.10%	92.32%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.61%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.03%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.37%	91.19%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.33%	91.81%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.26%	97.09%

Plants that contains it

• Ocimum tenuiflorum

Cross-Links

• PubChem: 159347753
• LOTUS: LTS0172097
• wikiData: Q105151628