Cosmosporaside E

Details

• Internal ID: a26851a0-fcda-4b97-8ab7-42f361a5ae26
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2S,3S,4S,5S,6R)-2-[4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate
• SMILES (Canonical): CCCCCC=CCCC(=O)OC1C(C(C(OC1OC(CC(C(=CCOC(C(CO)O)C(C(CO)O)O)C)OC(=O)C)C(C)(CCC=C(C)C)O)CO)O)O
• SMILES (Isomeric): CCCCC/C=C\CCC(=O)O[C@H]1[C@H]([C@@H]([C@H](O[C@H]1OC(CC(C(=CCO[C@H]([C@@H](CO)O)[C@@H]([C@@H](CO)O)O)C)OC(=O)C)C(C)(CCC=C(C)C)O)CO)O)O
• InChI: InChI=1S/C39H68O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h11-12,15,17,27-31,33-38,40-42,44-45,47-50H,7-10,13-14,16,18-23H2,1-6H3/b12-11-,25-17?/t27-,28-,29?,30-,31?,33-,34-,35+,36-,37+,38+,39?/m1/s1
• InChI Key: BNBIPVQRFYGGRR-NBTUFECBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₈O₁₆
• Molecular Weight: 792.90 g/mol
• Exact Mass: 792.45073608 g/mol
• Topological Polar Surface Area (TPSA): 262.00 Ų
• XlogP: 1.70

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
CHEMBL2581	P07339	Cathepsin D	98.85%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.49%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.44%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.01%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.32%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.90%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	93.72%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.65%	93.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	93.48%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	93.01%	92.50%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.48%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.35%	97.21%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.53%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.42%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.25%	98.75%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	89.00%	82.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.20%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.10%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.89%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.06%	92.88%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.09%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.06%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.90%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	82.67%	91.49%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.49%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.22%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.12%	91.19%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.66%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.47%	86.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.28%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585456
• LOTUS: LTS0101949
• wikiData: Q77422871