Entolysin A

Details

• Internal ID: 449ca7e8-d3b5-4064-8969-ef42a96ab0f3
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[1-[[1-[[5-amino-1-[[3-butan-2-yl-6-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C81H141N17O23/c1-18-20-21-22-23-24-48(100)37-62(104)85-53(33-40(3)4)72(111)89-52(28-32-63(105)106)68(107)86-50(26-30-60(83)102)70(109)95-64(44(11)12)78(117)91-55(35-42(7)8)74(113)88-51(27-31-61(84)103)71(110)96-65(45(13)14)79(118)90-54(34-41(5)6)73(112)87-49(25-29-59(82)101)69(108)94-58-39-121-81(120)67(47(17)19-2)98-76(115)57(38-99)93-75(114)56(36-43(9)10)92-80(119)66(46(15)16)97-77(58)116/h40-58,64-67,99-100H,18-39H2,1-17H3,(H2,82,101)(H2,83,102)(H2,84,103)(H,85,104)(H,86,107)(H,87,112)(H,88,113)(H,89,111)(H,90,118)(H,91,117)(H,92,119)(H,93,114)(H,94,108)(H,95,109)(H,96,110)(H,97,116)(H,98,115)(H,105,106)
• InChI Key: VTRUYCBNPXAOKM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₁H₁₄₁N₁₇O₂₃
• Molecular Weight: 1721.10 g/mol
• Exact Mass: 1720.03862381 g/mol
• Topological Polar Surface Area (TPSA): 641.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): -1.71
• H-Bond Acceptor: 22
• H-Bond Donor: 20
• Rotatable Bonds: 53

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8580	85.80%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4266	42.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8391	83.91%
OATP1B3 inhibitior	+	0.9007	90.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9379	93.79%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8869	88.69%
CYP3A4 substrate	+	0.7191	71.91%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.8651	86.51%
CYP3A4 inhibition	-	0.7093	70.93%
CYP2C9 inhibition	-	0.9428	94.28%
CYP2C19 inhibition	-	0.9294	92.94%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.9358	93.58%
CYP2C8 inhibition	+	0.6864	68.64%
CYP inhibitory promiscuity	-	0.9909	99.09%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6137	61.37%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7880	78.80%
Skin corrosion	-	0.9335	93.35%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7055	70.55%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5228	52.28%
skin sensitisation	-	0.8728	87.28%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5651	56.51%
Acute Oral Toxicity (c)	III	0.7165	71.65%
Estrogen receptor binding	+	0.5573	55.73%
Androgen receptor binding	+	0.7323	73.23%
Thyroid receptor binding	+	0.7056	70.56%
Glucocorticoid receptor binding	+	0.7827	78.27%
Aromatase binding	+	0.7924	79.24%
PPAR gamma	+	0.7782	77.82%
Honey bee toxicity	-	0.7546	75.46%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5496	54.96%
Fish aquatic toxicity	-	0.5076	50.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.72%	94.45%
CHEMBL3837	P07711	Cathepsin L	99.30%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.96%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	97.96%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.84%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.10%	94.66%
CHEMBL4801	P29466	Caspase-1	96.94%	96.85%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.88%	96.47%
CHEMBL1801	P00747	Plasminogen	96.76%	92.44%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.67%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.42%	91.11%
CHEMBL3776	Q14790	Caspase-8	96.21%	97.06%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.93%	97.09%
CHEMBL236	P41143	Delta opioid receptor	95.89%	99.35%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.69%	90.08%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.54%	97.23%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	95.05%	96.11%
CHEMBL299	P17252	Protein kinase C alpha	94.87%	98.03%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	93.69%	96.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	93.58%	98.94%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.35%	98.05%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.03%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.84%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.79%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.13%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	91.89%	89.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.87%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.69%	93.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	91.44%	88.42%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	91.38%	92.32%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.09%	90.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.00%	95.50%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	90.50%	94.55%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.26%	91.81%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.67%	98.33%
CHEMBL2514	O95665	Neurotensin receptor 2	89.00%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.93%	96.00%
CHEMBL3468	P55210	Caspase-7	88.82%	95.68%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	88.01%	93.85%
CHEMBL1937	Q92769	Histone deacetylase 2	87.47%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.42%	97.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.35%	95.71%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	87.30%	90.24%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.96%	97.64%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	86.10%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.00%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	85.85%	95.38%
CHEMBL1781	P11387	DNA topoisomerase I	83.33%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.24%	90.17%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	83.14%	95.20%
CHEMBL340	P08684	Cytochrome P450 3A4	82.98%	91.19%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.76%	96.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.59%	94.80%
CHEMBL2996	Q05655	Protein kinase C delta	81.91%	97.79%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	81.80%	92.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.74%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	81.53%	93.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.53%	95.56%
CHEMBL237	P41145	Kappa opioid receptor	81.49%	98.10%
CHEMBL230	P35354	Cyclooxygenase-2	81.16%	89.63%
CHEMBL1255126	O15151	Protein Mdm4	80.55%	90.20%
CHEMBL1949	P62937	Cyclophilin A	80.05%	98.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588782
• LOTUS: LTS0161051
• wikiData: Q105292965