Hypelcin A

Details

• Internal ID: 791c9815-b248-40d9-b299-3251c6b85e6e
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[1-[[2-[[1-[[2-[[1-[[1-[(2S)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
• SMILES (Canonical): CC(C)CC(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): C[C@@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C83H141N23O24/c1-42(2)37-46(41-107)91-60(116)47(29-32-52(84)109)93-61(117)48(30-33-53(85)110)94-70(126)79(15,16)103-72(128)81(19,20)102-65(121)58(43(3)4)95-63(119)50-27-25-35-105(50)74(130)83(23,24)104-71(127)80(17,18)98-57(114)40-88-66(122)75(7,8)97-56(113)39-89-68(124)77(11,12)100-62(118)49(31-34-54(86)111)92-55(112)38-87-67(123)76(9,10)99-59(115)44(5)90-69(125)78(13,14)101-64(120)51-28-26-36-106(51)73(129)82(21,22)96-45(6)108/h42-44,46-51,58,107H,25-41H2,1-24H3,(H2,84,109)(H2,85,110)(H2,86,111)(H,87,123)(H,88,122)(H,89,124)(H,90,125)(H,91,116)(H,92,112)(H,93,117)(H,94,126)(H,95,119)(H,96,108)(H,97,113)(H,98,114)(H,99,115)(H,100,118)(H,101,120)(H,102,121)(H,103,128)(H,104,127)/t44-,46?,47-,48-,49-,50-,51-,58-/m0/s1
• InChI Key: LZQRFWZUSRZHJS-HQAPROKWSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₃H₁₄₁N₂₃O₂₄
• Molecular Weight: 1845.10 g/mol
• Exact Mass: 1844.05198246 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: -5.60
• Atomic LogP (AlogP): -7.19
• H-Bond Acceptor: 24
• H-Bond Donor: 22
• Rotatable Bonds: 50

Synonyms

• Hypelcin-A
• 69910-29-8
• Alamethicin I, 6-(2-methylalanine)-8-L-leucine-9-de-L-valine-12-(2-methylalanine)-13a-endo-(2-methylalanine)-18-L-glutamine-19-(N(1)-(1-(hydroxymethyl)-3-methylbutyl)-L-glutamamide)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7042	70.42%
Caco-2	-	0.8574	85.74%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6172	61.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8519	85.19%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9629	96.29%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.8674	86.74%
CYP3A4 substrate	+	0.7300	73.00%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.6824	68.24%
CYP2C9 inhibition	-	0.9027	90.27%
CYP2C19 inhibition	-	0.7624	76.24%
CYP2D6 inhibition	-	0.9010	90.10%
CYP1A2 inhibition	-	0.9393	93.93%
CYP2C8 inhibition	+	0.6080	60.80%
CYP inhibitory promiscuity	-	0.9845	98.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5954	59.54%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7815	78.15%
Skin corrosion	-	0.8771	87.71%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6808	68.08%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.8846	88.46%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6616	66.16%
Acute Oral Toxicity (c)	III	0.6645	66.45%
Estrogen receptor binding	-	0.5192	51.92%
Androgen receptor binding	+	0.7649	76.49%
Thyroid receptor binding	+	0.7381	73.81%
Glucocorticoid receptor binding	+	0.8076	80.76%
Aromatase binding	+	0.7919	79.19%
PPAR gamma	+	0.7937	79.37%
Honey bee toxicity	-	0.7595	75.95%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5024	50.24%
Fish aquatic toxicity	-	0.6097	60.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.44%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	99.22%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.68%	98.33%
CHEMBL1914	P06276	Butyrylcholinesterase	98.59%	95.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.36%	98.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.29%	92.38%
CHEMBL236	P41143	Delta opioid receptor	96.35%	99.35%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.35%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	95.71%	91.19%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	95.65%	87.16%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.61%	96.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.22%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.04%	96.47%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	95.04%	96.28%
CHEMBL3437	Q16853	Amine oxidase, copper containing	94.73%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.69%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.67%	95.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	94.61%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.57%	97.25%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	94.52%	99.77%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.50%	98.24%
CHEMBL259	P32245	Melanocortin receptor 4	94.02%	95.38%
CHEMBL2514	O95665	Neurotensin receptor 2	93.93%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.62%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.45%	82.69%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.16%	96.67%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.91%	96.31%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.86%	100.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	92.47%	83.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.34%	95.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.04%	83.10%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.97%	97.50%
CHEMBL3176	O43603	Galanin receptor 2	91.87%	98.89%
CHEMBL4123	P30989	Neurotensin receptor 1	91.64%	96.67%
CHEMBL2664	P23526	Adenosylhomocysteinase	91.39%	86.67%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.97%	88.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.83%	94.45%
CHEMBL249	P25103	Neurokinin 1 receptor	90.59%	99.17%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.59%	93.33%
CHEMBL237	P41145	Kappa opioid receptor	90.53%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.44%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.40%	93.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.07%	97.23%
CHEMBL283	P08254	Matrix metalloproteinase 3	89.56%	97.29%
CHEMBL3018	Q9Y5Y6	Matriptase	89.17%	98.33%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	88.87%	97.43%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.62%	92.12%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.60%	97.64%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.57%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.43%	99.17%
CHEMBL332	P03956	Matrix metalloproteinase-1	87.41%	94.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.18%	96.90%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.11%	97.47%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	86.85%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.73%	90.71%
CHEMBL230	P35354	Cyclooxygenase-2	86.38%	89.63%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.95%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.70%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.60%	94.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.09%	95.36%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.05%	81.29%
CHEMBL1075317	P61964	WD repeat-containing protein 5	84.81%	96.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.77%	96.38%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	84.76%	94.05%
CHEMBL274	P51681	C-C chemokine receptor type 5	84.69%	98.77%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.47%	97.50%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	84.10%	93.90%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.04%	97.29%
CHEMBL4015	P41597	C-C chemokine receptor type 2	83.94%	98.57%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.77%	89.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.58%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.51%	98.46%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.36%	96.67%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.28%	96.25%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.18%	90.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.97%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.92%	93.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.32%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.10%	95.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.71%	97.21%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.63%	82.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.61%	95.83%
CHEMBL5028	O14672	ADAM10	81.56%	97.50%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	81.54%	92.80%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.45%	90.08%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.10%	99.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.68%	97.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.50%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16132325
• LOTUS: LTS0172275
• wikiData: Q104247295