Enterolysin A

Details

• Internal ID: 77574914-7f6e-4b74-bbc8-b0ba51af5464
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• InChI: InChI=1S/C75H137N17O19S/c1-20-43(16)59(90-68(103)52(33-55(78)95)82-64(99)47(25-23-24-27-76)80-62(97)46(77)26-28-112-19)73(108)85-50(31-39(8)9)65(100)81-49(30-38(6)7)66(101)86-53(35-93)69(104)91-60(44(17)21-2)72(107)83-48(29-37(4)5)63(98)79-34-56(96)88-57(41(12)13)71(106)84-51(32-40(10)11)67(102)87-54(36-94)70(105)92-61(45(18)22-3)74(109)89-58(42(14)15)75(110)111/h37-54,57-61,93-94H,20-36,76-77H2,1-19H3,(H2,78,95)(H,79,98)(H,80,97)(H,81,100)(H,82,99)(H,83,107)(H,84,106)(H,85,108)(H,86,101)(H,87,102)(H,88,96)(H,89,109)(H,90,103)(H,91,104)(H,92,105)(H,110,111)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-,60-,61-/m0/s1
• InChI Key: BVAJGKKEPGGEID-GPPRCLEMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₁₃₇N₁₇O₁₉S
• Molecular Weight: 1613.10 g/mol
• Exact Mass: 1611.99973638 g/mol
• Topological Polar Surface Area (TPSA): 606.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): -1.81
• H-Bond Acceptor: 21
• H-Bond Donor: 20
• Rotatable Bonds: 56

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6446	64.46%
Caco-2	-	0.8582	85.82%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5044	50.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8666	86.66%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9574	95.74%
P-glycoprotein inhibitior	+	0.7416	74.16%
P-glycoprotein substrate	+	0.8197	81.97%
CYP3A4 substrate	+	0.6735	67.35%
CYP2C9 substrate	+	0.5951	59.51%
CYP2D6 substrate	-	0.8375	83.75%
CYP3A4 inhibition	-	0.9577	95.77%
CYP2C9 inhibition	-	0.8733	87.33%
CYP2C19 inhibition	-	0.8548	85.48%
CYP2D6 inhibition	-	0.9069	90.69%
CYP1A2 inhibition	-	0.8728	87.28%
CYP2C8 inhibition	+	0.5332	53.32%
CYP inhibitory promiscuity	-	0.9903	99.03%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6540	65.40%
Eye corrosion	-	0.9712	97.12%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.8438	84.38%
Skin corrosion	-	0.9427	94.27%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6955	69.55%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5166	51.66%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.6164	61.64%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5559	55.59%
Acute Oral Toxicity (c)	III	0.6978	69.78%
Estrogen receptor binding	+	0.6578	65.78%
Androgen receptor binding	+	0.6994	69.94%
Thyroid receptor binding	+	0.6067	60.67%
Glucocorticoid receptor binding	+	0.7239	72.39%
Aromatase binding	+	0.7431	74.31%
PPAR gamma	+	0.7607	76.07%
Honey bee toxicity	-	0.8311	83.11%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.4699	46.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.70%	98.95%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.08%	98.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.88%	93.56%
CHEMBL236	P41143	Delta opioid receptor	98.05%	99.35%
CHEMBL2514	O95665	Neurotensin receptor 2	97.95%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	97.32%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.07%	97.21%
CHEMBL237	P41145	Kappa opioid receptor	96.84%	98.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.77%	96.09%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	96.73%	99.77%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.46%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	96.11%	98.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.88%	97.23%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.87%	96.67%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.36%	98.33%
CHEMBL1255126	O15151	Protein Mdm4	95.35%	90.20%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.18%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.70%	99.17%
CHEMBL3776	Q14790	Caspase-8	94.61%	97.06%
CHEMBL4801	P29466	Caspase-1	94.57%	96.85%
CHEMBL204	P00734	Thrombin	94.12%	96.01%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.58%	88.42%
CHEMBL230	P35354	Cyclooxygenase-2	93.11%	89.63%
CHEMBL2885	P07451	Carbonic anhydrase III	93.09%	87.45%
CHEMBL4040	P28482	MAP kinase ERK2	92.17%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.39%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.29%	96.47%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	91.05%	96.28%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.88%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.71%	97.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.64%	93.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.43%	94.66%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.15%	95.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.79%	94.00%
CHEMBL3308	P55212	Caspase-6	89.75%	97.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.10%	89.50%
CHEMBL3018	Q9Y5Y6	Matriptase	88.71%	98.33%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	88.30%	95.20%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	88.01%	92.80%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.92%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.63%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.59%	91.11%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.48%	96.03%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.81%	92.29%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	86.81%	89.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.57%	96.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	85.83%	97.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.71%	90.71%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	84.61%	95.52%
CHEMBL2664	P23526	Adenosylhomocysteinase	84.37%	86.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.46%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.11%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.78%	94.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.59%	95.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.02%	96.67%
CHEMBL2334	P42574	Caspase-3	81.91%	98.25%
CHEMBL4581	P52732	Kinesin-like protein 1	81.49%	93.18%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.63%	96.37%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586114
• LOTUS: LTS0195212
• wikiData: Q77499158