[1-(1-Methoxy-1-oxopropan-2-yl)oxy-3-methyl-1-oxopentan-2-yl] 1-(3-hydroxy-2,4-dimethyldodec-4-enoyl)pyrrolidine-2-carboxylate

Details

• Internal ID: f7a86cb0-bbec-4931-9c4f-9204d7a948cd
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides
• IUPAC Name: [1-(1-methoxy-1-oxopropan-2-yl)oxy-3-methyl-1-oxopentan-2-yl] 1-(3-hydroxy-2,4-dimethyldodec-4-enoyl)pyrrolidine-2-carboxylate
• InChI: InChI=1S/C29H49NO8/c1-8-10-11-12-13-14-16-20(4)24(31)21(5)26(32)30-18-15-17-23(30)28(34)38-25(19(3)9-2)29(35)37-22(6)27(33)36-7/h16,19,21-25,31H,8-15,17-18H2,1-7H3
• InChI Key: RYWKXTITOBZASH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₉NO₈
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.34581752 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7038	70.38%
Caco-2	-	0.6829	68.29%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5839	58.39%
OATP2B1 inhibitior	-	0.7253	72.53%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9303	93.03%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6607	66.07%
P-glycoprotein inhibitior	+	0.7688	76.88%
P-glycoprotein substrate	+	0.6443	64.43%
CYP3A4 substrate	+	0.6601	66.01%
CYP2C9 substrate	-	0.6221	62.21%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.9216	92.16%
CYP2C9 inhibition	-	0.7869	78.69%
CYP2C19 inhibition	-	0.7354	73.54%
CYP2D6 inhibition	-	0.8623	86.23%
CYP1A2 inhibition	-	0.7272	72.72%
CYP2C8 inhibition	+	0.5245	52.45%
CYP inhibitory promiscuity	-	0.7891	78.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5647	56.47%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9251	92.51%
Skin irritation	-	0.7774	77.74%
Skin corrosion	-	0.9345	93.45%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5244	52.44%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5260	52.60%
skin sensitisation	-	0.8662	86.62%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6255	62.55%
Acute Oral Toxicity (c)	III	0.6597	65.97%
Estrogen receptor binding	+	0.7148	71.48%
Androgen receptor binding	+	0.6795	67.95%
Thyroid receptor binding	-	0.6373	63.73%
Glucocorticoid receptor binding	+	0.6840	68.40%
Aromatase binding	-	0.5081	50.81%
PPAR gamma	-	0.5127	51.27%
Honey bee toxicity	-	0.8744	87.44%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6289	62.89%
Fish aquatic toxicity	+	0.9113	91.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.79%	97.25%
CHEMBL321	P14780	Matrix metalloproteinase 9	95.32%	92.12%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.66%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	93.02%	89.63%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.71%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.12%	97.29%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	91.76%	97.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.70%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	91.16%	91.81%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.84%	99.18%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.81%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.68%	98.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.36%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	90.22%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.00%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.74%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.59%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.52%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.61%	94.66%
CHEMBL2514	O95665	Neurotensin receptor 2	88.35%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.32%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.81%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	86.88%	98.03%
CHEMBL205	P00918	Carbonic anhydrase II	86.79%	98.44%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.38%	95.36%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.26%	93.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.18%	96.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.38%	96.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.37%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.26%	92.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.01%	96.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	84.97%	98.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.75%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.73%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.68%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.64%	100.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.56%	95.27%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.17%	97.21%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	83.96%	94.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.79%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.77%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.28%	82.38%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.16%	94.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.81%	97.50%
CHEMBL261	P00915	Carbonic anhydrase I	82.20%	96.76%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.20%	95.00%
CHEMBL3691	Q13822	Autotaxin	81.68%	96.39%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.62%	95.58%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.28%	97.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.00%	97.64%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.91%	96.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.27%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73836737
• LOTUS: LTS0155809
• wikiData: Q104197073