[1-Oxo-1-[(2-oxopiperidin-3-yl)amino]hexadecan-3-yl] 10-(2-hexylcyclopropyl)-2-hydroxydecanoate

Details

• Internal ID: 10903fe8-00cc-45c7-8288-e85e8109330b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [1-oxo-1-[(2-oxopiperidin-3-yl)amino]hexadecan-3-yl] 10-(2-hexylcyclopropyl)-2-hydroxydecanoate
• SMILES (Canonical): CCCCCCCCCCCCCC(CC(=O)NC1CCCNC1=O)OC(=O)C(CCCCCCCCC2CC2CCCCCC)O
• SMILES (Isomeric): CCCCCCCCCCCCCC(CC(=O)NC1CCCNC1=O)OC(=O)C(CCCCCCCCC2CC2CCCCCC)O
• InChI: InChI=1S/C40H74N2O5/c1-3-5-7-9-10-11-12-13-14-18-22-27-35(32-38(44)42-36-28-24-30-41-39(36)45)47-40(46)37(43)29-23-19-16-15-17-21-26-34-31-33(34)25-20-8-6-4-2/h33-37,43H,3-32H2,1-2H3,(H,41,45)(H,42,44)
• InChI Key: DFIVDLXXMDDJMT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₄N₂O₅
• Molecular Weight: 663.00 g/mol
• Exact Mass: 662.55977347 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 13.40
• Atomic LogP (AlogP): 9.47
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 31

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5408	54.08%
Caco-2	-	0.8305	83.05%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7594	75.94%
OATP2B1 inhibitior	-	0.5591	55.91%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9229	92.29%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9415	94.15%
P-glycoprotein inhibitior	+	0.6643	66.43%
P-glycoprotein substrate	+	0.7134	71.34%
CYP3A4 substrate	+	0.6618	66.18%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8455	84.55%
CYP3A4 inhibition	-	0.9395	93.95%
CYP2C9 inhibition	-	0.9169	91.69%
CYP2C19 inhibition	-	0.9114	91.14%
CYP2D6 inhibition	-	0.9130	91.30%
CYP1A2 inhibition	-	0.9165	91.65%
CYP2C8 inhibition	+	0.4529	45.29%
CYP inhibitory promiscuity	-	0.9679	96.79%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6889	68.89%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8801	88.01%
Skin irritation	-	0.7622	76.22%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.6466	64.66%
skin sensitisation	-	0.8855	88.55%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6483	64.83%
Acute Oral Toxicity (c)	III	0.6730	67.30%
Estrogen receptor binding	+	0.7349	73.49%
Androgen receptor binding	+	0.6770	67.70%
Thyroid receptor binding	-	0.5925	59.25%
Glucocorticoid receptor binding	+	0.6185	61.85%
Aromatase binding	+	0.5817	58.17%
PPAR gamma	+	0.5736	57.36%
Honey bee toxicity	-	0.9102	91.02%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5826	58.26%
Fish aquatic toxicity	-	0.4566	45.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.83%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.75%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.48%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	94.85%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.65%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.77%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.65%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	93.38%	98.59%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.60%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.49%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	91.13%	91.81%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.03%	90.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.27%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.18%	95.50%
CHEMBL299	P17252	Protein kinase C alpha	89.15%	98.03%
CHEMBL332	P03956	Matrix metalloproteinase-1	88.36%	94.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.20%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.94%	93.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.76%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.63%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.47%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	84.35%	95.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.98%	90.71%
CHEMBL230	P35354	Cyclooxygenase-2	83.60%	89.63%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.38%	93.03%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.27%	97.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.15%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.57%	89.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.34%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.33%	92.86%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.32%	96.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.95%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.36%	92.62%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	81.19%	95.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.94%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.93%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.84%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85143453
• LOTUS: LTS0261012
• wikiData: Q104977887