[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] (10R)-10-methylpentadecanoate

Details

• Internal ID: db1ca6c1-300c-42dd-91a8-0feb3278c629
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] (10R)-10-methylpentadecanoate
• SMILES (Canonical): CCCCCC(C)CCCCCCCCC(=O)OC1C(C(C(C(C1OC2C(C(C(CO2)O)O)O)O)O)O)O
• SMILES (Isomeric): CCCCC[C@@H](C)CCCCCCCCC(=O)O[C@@H]1[C@H]([C@H]([C@H]([C@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O
• InChI: InChI=1S/C27H50O11/c1-3-4-9-12-16(2)13-10-7-5-6-8-11-14-18(29)37-25-22(33)20(31)21(32)23(34)26(25)38-27-24(35)19(30)17(28)15-36-27/h16-17,19-28,30-35H,3-15H2,1-2H3/t16-,17-,19+,20+,21-,22+,23-,24-,25-,26-,27+/m1/s1
• InChI Key: WKITYCPAMPCPHX-JIZZNJBTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₅₀O₁₁
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.33531241 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 2.40

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	98.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.48%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.21%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.17%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.05%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.57%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	94.55%	92.50%
CHEMBL230	P35354	Cyclooxygenase-2	93.02%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.91%	97.29%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.90%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.50%	96.47%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.33%	92.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.03%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.34%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	89.11%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.47%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.55%	95.71%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.02%	82.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.59%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.19%	94.33%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.91%	96.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.49%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.33%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.13%	95.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.41%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	81.93%	91.19%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	81.79%	87.16%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.72%	91.81%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.63%	97.47%
CHEMBL2996	Q05655	Protein kinase C delta	81.56%	97.79%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.37%	92.08%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.22%	80.33%

Plants that contains it

• Solanum lanceolatum

Cross-Links

• PubChem: 163106423
• LOTUS: LTS0140704
• wikiData: Q105307367