Hypomurocin A-5a

Details

• Internal ID: dba5187c-ecfd-4785-91f5-55bd87536b71
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
• InChI: InChI=1S/C59H104N12O13/c1-18-35(9)45(65-47(75)39(24-25-44(60)74)64-54(82)57(12,13)67-37(11)73)52(80)63-41(30-34(7)8)49(77)68-58(14,15)55(83)71-27-21-23-43(71)51(79)62-40(29-33(5)6)48(76)66-46(36(10)19-2)53(81)69-59(16,17)56(84)70-26-20-22-42(70)50(78)61-38(31-72)28-32(3)4/h32-36,38-43,45-46,72H,18-31H2,1-17H3,(H2,60,74)(H,61,78)(H,62,79)(H,63,80)(H,64,82)(H,65,75)(H,66,76)(H,67,73)(H,68,77)(H,69,81)
• InChI Key: HQKYIIGJHSNZAS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₁₀₄N₁₂O₁₃
• Molecular Weight: 1189.50 g/mol
• Exact Mass: 1188.78458142 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 33

Synonyms

• RefChem:147460
• 2-((2-acetamido-2-methylpropanoyl)amino)-N-(1-((1-((1-(2-((1-((1-((1-(2-((1-hydroxy-4-methylpentan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)pentanediamide
• 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
• CHEBI:223654

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7688	76.88%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6661	66.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8746	87.46%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9621	96.21%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.8717	87.17%
CYP3A4 substrate	+	0.7096	70.96%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.5261	52.61%
CYP2C9 inhibition	-	0.8902	89.02%
CYP2C19 inhibition	-	0.7642	76.42%
CYP2D6 inhibition	-	0.8894	88.94%
CYP1A2 inhibition	-	0.8981	89.81%
CYP2C8 inhibition	+	0.4635	46.35%
CYP inhibitory promiscuity	-	0.9754	97.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.8734	87.34%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3649	36.49%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5532	55.32%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4542	45.42%
Acute Oral Toxicity (c)	III	0.6627	66.27%
Estrogen receptor binding	+	0.6439	64.39%
Androgen receptor binding	+	0.7455	74.55%
Thyroid receptor binding	+	0.6129	61.29%
Glucocorticoid receptor binding	+	0.7247	72.47%
Aromatase binding	+	0.7436	74.36%
PPAR gamma	+	0.7844	78.44%
Honey bee toxicity	-	0.8303	83.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.6701	67.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.85%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.48%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.09%	97.25%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.00%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.68%	98.33%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	98.51%	97.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL4123	P30989	Neurotensin receptor 1	98.15%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.96%	93.56%
CHEMBL220	P22303	Acetylcholinesterase	97.19%	94.45%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.03%	92.38%
CHEMBL2514	O95665	Neurotensin receptor 2	96.73%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	96.02%	95.38%
CHEMBL340	P08684	Cytochrome P450 3A4	95.72%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.46%	96.03%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	95.43%	99.77%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.43%	96.67%
CHEMBL237	P41145	Kappa opioid receptor	94.95%	98.10%
CHEMBL4801	P29466	Caspase-1	94.82%	96.85%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.79%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.31%	97.64%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.87%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.60%	97.14%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.58%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.98%	100.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.68%	96.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.66%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.65%	96.47%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.10%	98.05%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.47%	94.66%
CHEMBL3176	O43603	Galanin receptor 2	90.92%	98.89%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	90.71%	83.14%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.38%	98.24%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.51%	97.47%
CHEMBL206	P03372	Estrogen receptor alpha	89.39%	97.64%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.11%	96.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.50%	94.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.47%	97.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.04%	96.21%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.02%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.50%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.50%	82.69%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.89%	91.81%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.78%	92.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.50%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.39%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.80%	99.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.62%	86.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.38%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.27%	100.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.88%	87.16%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.83%	88.42%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.80%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.67%	83.10%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.59%	95.71%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	84.44%	92.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.11%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.03%	95.50%
CHEMBL236	P41143	Delta opioid receptor	83.80%	99.35%
CHEMBL3691	Q13822	Autotaxin	83.49%	96.39%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.44%	95.00%
CHEMBL3018	Q9Y5Y6	Matriptase	83.34%	98.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.10%	89.50%
CHEMBL255	P29275	Adenosine A2b receptor	82.96%	98.59%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.68%	97.50%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.57%	98.77%
CHEMBL5028	O14672	ADAM10	82.03%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.61%	95.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.56%	95.36%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	81.54%	94.36%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.47%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.94%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.86%	90.08%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.85%	98.57%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	80.39%	94.05%

Plants that contains it

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Cross-Links

• PubChem: 85287384
• LOTUS: LTS0213492
• wikiData: Q104168292