2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-hydroxy-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]acetic acid

Details

• Internal ID: 063f9167-c10a-44fd-b187-f1e0dcb89e12
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-hydroxy-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]acetic acid
• SMILES (Canonical): CC1C2C3C(C(C(=O)O3)C)OC45C2C(C1=O)(CCC6(O4)CC7=C(CC(C6C5=O)O)C(OC7CC(=O)O)(C)C)C
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@@H](C(=O)O3)C)O[C@@]45[C@@H]2[C@@](C1=O)(CC[C@]6(O4)CC7=C(C[C@@H]([C@H]6C5=O)O)C(O[C@@H]7CC(=O)O)(C)C)C
• InChI: InChI=1S/C29H36O10/c1-11-18-21-20(12(2)25(35)36-21)38-29-22(18)27(5,23(11)33)6-7-28(39-29)10-13-14(8-15(30)19(28)24(29)34)26(3,4)37-16(13)9-17(31)32/h11-12,15-16,18-22,30H,6-10H2,1-5H3,(H,31,32)/t11-,12-,15-,16+,18+,19-,20+,21+,22-,27-,28-,29-/m0/s1
• InChI Key: MNQKGMIEVRIHOC-MMRWCLEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₀
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.23084734 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -0.20

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	99.15%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.63%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.45%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.77%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	85.33%	97.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.95%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.38%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.39%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.88%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	80.00%	94.45%

Plants that contains it

• Schisandra rubriflora

Cross-Links

• PubChem: 23627049
• LOTUS: LTS0069743
• wikiData: Q105168519