[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(5R)-5-methylheptanoyl]oxyoxan-4-yl] (5S)-5-methylheptanoate

Details

• Internal ID: be227e6e-9d39-4640-8e66-0187eb34df81
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-5-(acetyloxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(5R)-5-methylheptanoyl]oxyoxan-4-yl] (5S)-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)CO)CO)O
• SMILES (Isomeric): CC[C@H](C)CCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCC[C@H](C)CC)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)CO)CO)O
• InChI: InChI=1S/C30H52O14/c1-6-17(3)10-8-12-22(34)41-26-24(36)20(14-31)40-29(27(26)42-23(35)13-9-11-18(4)7-2)44-30(16-32)28(38)25(37)21(43-30)15-39-19(5)33/h17-18,20-21,24-29,31-32,36-38H,6-16H2,1-5H3/t17-,18+,20+,21+,24+,25+,26-,27+,28-,29+,30-/m0/s1
• InChI Key: YFYVLCJHQOFSCV-UPKUMIAESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₁₄
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.33570633 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 2.90

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	98.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.60%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	92.93%	95.93%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	92.89%	82.50%
CHEMBL3401	O75469	Pregnane X receptor	92.52%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.33%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	92.30%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.52%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.97%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	88.09%	97.79%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.46%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.14%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.25%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.84%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	85.77%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.45%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.76%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.82%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.30%	92.32%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.00%	98.75%
CHEMBL299	P17252	Protein kinase C alpha	82.86%	98.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.73%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.37%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.21%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.06%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.65%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.48%	89.00%

Plants that contains it

• Nicotiana gossei

Cross-Links

• PubChem: 162971480
• LOTUS: LTS0267611
• wikiData: Q105347911