Npc312855

Details

• Internal ID: 5fc40b38-e308-4470-b7c7-a6c2fc79dc9a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] tetradec-2-ynethioate
• InChI: InChI=1S/C25H44N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(30)33-19-18-26-21(29)16-17-27-24(32)23(31)25(2,3)20-28/h23,28,31H,4-13,16-20H2,1-3H3,(H,26,29)(H,27,32)
• InChI Key: OCNGNEIDNFJFKV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₄N₂O₅S
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.29709368 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 18

Synonyms

• Npc312855
• 2-Myristynoyl pantetheine
• OCNGNEIDNFJFKV-UHFFFAOYSA-N
• S-[2-((3-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]propanoyl)amino)ethyl] 2-tetradecynethioate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6047	60.47%
Caco-2	-	0.8163	81.63%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7276	72.76%
OATP2B1 inhibitior	+	0.5717	57.17%
OATP1B1 inhibitior	+	0.8697	86.97%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8399	83.99%
P-glycoprotein inhibitior	-	0.4406	44.06%
P-glycoprotein substrate	+	0.6463	64.63%
CYP3A4 substrate	+	0.6210	62.10%
CYP2C9 substrate	-	0.6114	61.14%
CYP2D6 substrate	-	0.8519	85.19%
CYP3A4 inhibition	+	0.5387	53.87%
CYP2C9 inhibition	-	0.8172	81.72%
CYP2C19 inhibition	-	0.7250	72.50%
CYP2D6 inhibition	-	0.8523	85.23%
CYP1A2 inhibition	-	0.8032	80.32%
CYP2C8 inhibition	-	0.5676	56.76%
CYP inhibitory promiscuity	-	0.8289	82.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6482	64.82%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.9022	90.22%
Skin irritation	-	0.8171	81.71%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6474	64.74%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.6535	65.35%
skin sensitisation	-	0.8287	82.87%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5856	58.56%
Acute Oral Toxicity (c)	III	0.5951	59.51%
Estrogen receptor binding	+	0.5732	57.32%
Androgen receptor binding	-	0.5340	53.40%
Thyroid receptor binding	+	0.5850	58.50%
Glucocorticoid receptor binding	-	0.4720	47.20%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5281	52.81%
Honey bee toxicity	-	0.9013	90.13%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6321	63.21%
Fish aquatic toxicity	+	0.7491	74.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.83%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.16%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	98.16%	97.29%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.23%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.08%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.51%	85.94%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.36%	95.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.08%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.63%	92.29%
CHEMBL299	P17252	Protein kinase C alpha	90.47%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.29%	96.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.80%	92.88%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.47%	97.21%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.29%	95.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.20%	99.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.34%	96.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.78%	96.90%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.31%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.89%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.74%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.73%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.73%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.54%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.73%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.24%	90.24%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.16%	92.86%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.50%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.26%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.10%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	81.61%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	81.51%	90.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.13%	86.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.68%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.33%	97.79%

Plants that contains it

• Elettaria cardamomum

Cross-Links

• PubChem: 535560
• NPASS: NPC312855