Kijimicin

Details

• Internal ID: adb62163-7b45-405e-ab75-89c321d18cef
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids
• IUPAC Name: 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
• SMILES (Canonical): CCC(C1(CC(C(O1)(C2CC(C(O2)C3(CCC(O3)C4CCC5(O4)C(C(C(C(O5)C(C)C(C(C)C(=O)O)OC)C)OC)C)C)C)O)C)C)O
• SMILES (Isomeric): CCC(C1(CC(C(O1)(C2CC(C(O2)C3(CCC(O3)C4CCC5(O4)C(C(C(C(O5)C(C)C(C(C)C(=O)O)OC)C)OC)C)C)C)O)C)C)O
• InChI: InChI=1S/C37H64O11/c1-12-27(38)35(9)18-20(3)37(41,48-35)28-17-19(2)32(44-28)34(8)15-13-25(45-34)26-14-16-36(46-26)24(7)31(43-11)22(5)30(47-36)21(4)29(42-10)23(6)33(39)40/h19-32,38,41H,12-18H2,1-11H3,(H,39,40)
• InChI Key: DQQFPJYHEYSNAS-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₄O₁₁
• Molecular Weight: 684.90 g/mol
• Exact Mass: 684.44486285 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 4.80

Synonyms

• 129297-22-9
• Kijimycin
• 4-(2-(2''-hydroxy-5''-(1-hydroxypropyl)-2,3',3'',5''-tetramethyldodecahydro-[2,2':5',2''-terfuran]-5-yl)-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid
• Monensin, 21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-, (8R)-
• AKOS040746959
• 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

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	99.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.03%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.41%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.15%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.21%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	89.52%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.33%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.95%	96.95%
CHEMBL2581	P07339	Cathepsin D	86.50%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.37%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.35%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.99%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.31%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.07%	91.19%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.38%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.13%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.04%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.03%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.71%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.32%	94.08%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.50%	95.69%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.81%	94.80%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.54%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.33%	92.62%

Plants that contains it

• Bazzania trilobata
• Lepidozia incurvata

Cross-Links

• PubChem: 159583
• LOTUS: LTS0126285
• wikiData: Q105125492