ethyl 2-[(1S,3S,4R,7R,8S,9S,11S,14S,17R,22S,23R,26S)-4,22-dihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate

Details

• Internal ID: 6bcd3104-6ec5-4997-99fc-4d127f30c27a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: ethyl 2-[(1S,3S,4R,7R,8S,9S,11S,14S,17R,22S,23R,26S)-4,22-dihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate
• SMILES (Canonical): CCOC(=O)CC1C2=C(CC(C3C(=O)C45C6C(C(C(=O)C6(CCC3(C2)O4)C)C)C7C(O5)C(C(=O)O7)(C)O)O)C(O1)(C)C
• SMILES (Isomeric): CCOC(=O)C[C@@H]1C2=C(C[C@@H]([C@H]3C(=O)[C@]45[C@H]6[C@H]([C@@H](C(=O)[C@]6(CC[C@@]3(C2)O4)C)C)[C@@H]7[C@H](O5)[C@@](C(=O)O7)(C)O)O)C(O1)(C)C
• InChI: InChI=1S/C31H40O11/c1-7-38-18(33)11-17-14-12-30-9-8-28(5)22-19(13(2)23(28)34)21-25(29(6,37)26(36)39-21)41-31(22,42-30)24(35)20(30)16(32)10-15(14)27(3,4)40-17/h13,16-17,19-22,25,32,37H,7-12H2,1-6H3/t13-,16-,17+,19+,20-,21+,22-,25-,28-,29+,30-,31-/m0/s1
• InChI Key: QVHLTAAZKZKNQZ-UMSUJWLJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₁₁
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.25706209 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: -0.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.95%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	96.84%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.37%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.32%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	89.97%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.13%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.69%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.47%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.45%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.62%	96.77%
CHEMBL2581	P07339	Cathepsin D	83.39%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.88%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.76%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	82.36%	98.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.29%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.10%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	82.01%	97.79%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.82%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.15%	99.23%

Plants that contains it

• Schisandra rubriflora

Cross-Links

• PubChem: 23624676
• LOTUS: LTS0081244
• wikiData: Q105228665