[(1R,2S,3S,5S,6S,7R,8R,9S,11R,13S,14R,16S,18R)-7,16-diacetyloxy-14-[(S)-acetyloxy(furan-3-yl)methyl]-3-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-8-propanoyloxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate

Details

• Internal ID: 4710ac98-7624-4432-9f02-bae654f791c5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: [(1R,2S,3S,5S,6S,7R,8R,9S,11R,13S,14R,16S,18R)-7,16-diacetyloxy-14-[(S)-acetyloxy(furan-3-yl)methyl]-3-hydroxy-13,18-bis(2-methoxy-2-oxoethyl)-2,5,11,14-tetramethyl-8-propanoyloxy-10,12,17-trioxahexacyclo[9.5.1.12,5.01,9.03,7.09,13]octadecan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
• SMILES (Canonical): CCC(=O)OC1C2(C(C3(CC2(C(C3CC(=O)OC)(C45C16C(C(CC4OC(=O)C)(C)C(C7=COC=C7)OC(=O)C)(OC(O5)(O6)C)CC(=O)OC)C)O)C)OC(=O)C8(C(O8)C)C)OC(=O)C
• SMILES (Isomeric): CCC(=O)O[C@@H]1[C@@]2([C@H]([C@]3(C[C@@]2([C@]([C@@H]3CC(=O)OC)([C@]45[C@@]16[C@]([C@@](C[C@@H]4OC(=O)C)(C)[C@H](C7=COC=C7)OC(=O)C)(O[C@](O5)(O6)C)CC(=O)OC)C)O)C)OC(=O)[C@]8([C@@H](O8)C)C)OC(=O)C
• InChI: InChI=1S/C44H56O20/c1-13-28(48)58-33-42(61-24(5)47)32(59-34(51)37(8)21(2)60-37)35(6)20-40(42,52)38(9,26(35)16-29(49)53-11)43-27(56-22(3)45)17-36(7,31(57-23(4)46)25-14-15-55-19-25)41(18-30(50)54-12)44(33,43)64-39(10,62-41)63-43/h14-15,19,21,26-27,31-33,52H,13,16-18,20H2,1-12H3/t21-,26+,27-,31-,32-,33+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-/m0/s1
• InChI Key: GGDXKDBYBCWLOW-PCUZQHHLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₆O₂₀
• Molecular Weight: 904.90 g/mol
• Exact Mass: 904.33649417 g/mol
• Topological Polar Surface Area (TPSA): 258.00 Ų
• XlogP: 1.20

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	98.55%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.71%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.25%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.92%	92.29%
CHEMBL221	P23219	Cyclooxygenase-1	91.06%	90.17%
CHEMBL4208	P20618	Proteasome component C5	89.59%	90.00%
CHEMBL2581	P07339	Cathepsin D	89.07%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.01%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.56%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.11%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.07%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.39%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.37%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.35%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.94%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.46%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.34%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.44%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.15%	86.33%
CHEMBL5028	O14672	ADAM10	81.50%	97.50%
CHEMBL4040	P28482	MAP kinase ERK2	81.18%	83.82%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.93%	92.62%

Plants that contains it

• Swietenia macrophylla

Cross-Links

• PubChem: 162976278
• LOTUS: LTS0124166
• wikiData: Q105007980