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

Details

• Internal ID: c3b57089-2205-424a-91d9-6ea94456abee
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12S,13S,14R,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-1,11,16-trihydroxy-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
• SMILES (Canonical): CCC12CC3C(C(C(C4(C3(O1)C(O2)C5(C(C6(CC5(C4(C6CC(=O)OC)COC(=O)C)O)C)OC(=O)C)O)O)OC(=O)C)OC(=O)C)(C)C(C7=COC=C7)OC(=O)C
• SMILES (Isomeric): CC[C@@]12C[C@@H]3[C@]([C@H]([C@H]([C@]4([C@]3(O1)[C@H](O2)[C@]5([C@H]([C@@]6(C[C@]5([C@]4([C@H]6CC(=O)OC)COC(=O)C)O)C)OC(=O)C)O)O)OC(=O)C)OC(=O)C)(C)[C@H](C7=COC=C7)OC(=O)C
• InChI: InChI=1S/C39H50O18/c1-10-34-14-25-33(8,27(52-19(3)41)23-11-12-50-15-23)28(53-20(4)42)29(54-21(5)43)39(48)35(17-51-18(2)40)24(13-26(45)49-9)32(7)16-36(35,46)37(47,30(32)55-22(6)44)31(56-34)38(25,39)57-34/h11-12,15,24-25,27-31,46-48H,10,13-14,16-17H2,1-9H3/t24-,25+,27-,28-,29+,30-,31+,32+,33+,34-,35+,36+,37-,38+,39-/m0/s1
• InChI Key: YDSOCXSUYIDVBU-VJNOZERDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₀O₁₈
• Molecular Weight: 806.80 g/mol
• Exact Mass: 806.29971474 g/mol
• Topological Polar Surface Area (TPSA): 250.00 Ų
• XlogP: -0.30

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.38%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.39%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	92.40%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	92.04%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.04%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	90.18%	98.03%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.60%	91.19%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.12%	91.65%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.51%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.90%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.87%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.61%	97.09%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.41%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.23%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.11%	99.17%
CHEMBL5028	O14672	ADAM10	85.01%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.30%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.23%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.98%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.40%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.70%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.28%	94.08%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.10%	92.62%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.21%	82.50%

Plants that contains it

• Chukrasia tabularis

Cross-Links

• PubChem: 162956204
• LOTUS: LTS0137008
• wikiData: Q105347014