[(1S,2S,3R,5S,7R,8R,9R,10R,11R,12S,13S,14R,16R,17S)-1,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-9-yl] propanoate

Details

• Internal ID: e4fc1427-b4ba-4868-9fc6-ce61657ac5cb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: [(1S,2S,3R,5S,7R,8R,9R,10R,11R,12S,13S,14R,16R,17S)-1,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-9-yl] propanoate
• SMILES (Canonical): CCC(=O)OC1C(C2(C3(C(C4(CC3(C(C4OC(=O)C)(C5C26C(C1(C)C(C7=COC=C7)OC(=O)C)CC(O5)(O6)CC)OC(=O)C)O)C)CC(=O)OC)COC(=O)C)O)OC(=O)C
• SMILES (Isomeric): CCC(=O)O[C@H]1[C@H]([C@@]2([C@@]3([C@H]([C@]4(C[C@@]3([C@]([C@H]4OC(=O)C)([C@@H]5[C@]26[C@@H]([C@]1(C)[C@H](C7=COC=C7)OC(=O)C)C[C@@](O5)(O6)CC)OC(=O)C)O)C)CC(=O)OC)COC(=O)C)O)OC(=O)C
• InChI: InChI=1S/C42H54O19/c1-11-28(48)58-31-32(56-22(5)45)42(51)38(19-54-20(3)43)26(15-29(49)52-10)35(8)18-39(38,50)41(59-24(7)47,33(35)57-23(6)46)34-40(42)27(16-37(12-2,60-34)61-40)36(31,9)30(55-21(4)44)25-13-14-53-17-25/h13-14,17,26-27,30-34,50-51H,11-12,15-16,18-19H2,1-10H3/t26-,27+,30-,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-/m0/s1
• InChI Key: JUGWFCHHDSEZPH-WYGMBSRGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₄O₁₉
• Molecular Weight: 862.90 g/mol
• Exact Mass: 862.32592949 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 0.80

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	99.13%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.63%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.86%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.09%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.04%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.28%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.93%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.47%	94.00%
CHEMBL299	P17252	Protein kinase C alpha	88.01%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	87.12%	97.79%
CHEMBL4208	P20618	Proteasome component C5	86.97%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.70%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.64%	97.25%
CHEMBL5028	O14672	ADAM10	86.17%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.17%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.85%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.15%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.12%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.55%	94.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.31%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.17%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.37%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.54%	96.00%

Plants that contains it

• Chukrasia tabularis

Cross-Links

• PubChem: 162973966
• LOTUS: LTS0132355
• wikiData: Q105135231