Hypomurocin B-2

Details

• Internal ID: 882bfbb4-7701-453f-8372-84fb45151f50
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
• SMILES (Canonical): CC(C)CC(CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)CC(CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C80H140N20O22/c1-40(2)34-46(38-101)85-58(108)47(29-31-53(81)104)88-68(118)77(19,20)98-71(121)79(23,24)96-62(112)50(36-42(5)6)87-63(113)52-28-27-33-100(52)72(122)80(25,26)99-70(120)78(21,22)93-55(106)37-83-65(115)73(11,12)97-64(114)56(43(7)8)91-69(119)76(17,18)94-60(110)48(30-32-54(82)105)89-67(117)75(15,16)95-61(111)49(35-41(3)4)86-57(107)44(9)84-59(109)51(39-102)90-66(116)74(13,14)92-45(10)103/h40-44,46-52,56,101-102H,27-39H2,1-26H3,(H2,81,104)(H2,82,105)(H,83,115)(H,84,109)(H,85,108)(H,86,107)(H,87,113)(H,88,118)(H,89,117)(H,90,116)(H,91,119)(H,92,103)(H,93,106)(H,94,110)(H,95,111)(H,96,112)(H,97,114)(H,98,121)(H,99,120)
• InChI Key: YFXHDJFMHIOCEM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₀H₁₄₀N₂₀O₂₂
• Molecular Weight: 1734.10 g/mol
• Exact Mass: 1733.04510617 g/mol
• Topological Polar Surface Area (TPSA): 642.00 Ų
• XlogP: -2.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.83%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.57%	94.45%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.00%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.87%	98.33%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.12%	92.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	97.21%	89.63%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.10%	95.17%
CHEMBL259	P32245	Melanocortin receptor 4	96.95%	95.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.81%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	96.73%	98.10%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.54%	94.66%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	96.53%	99.77%
CHEMBL236	P41143	Delta opioid receptor	96.52%	99.35%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.42%	98.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.14%	97.09%
CHEMBL3176	O43603	Galanin receptor 2	96.07%	98.89%
CHEMBL2514	O95665	Neurotensin receptor 2	96.05%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	96.03%	94.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.99%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	95.82%	95.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.76%	96.67%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	95.75%	97.43%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.64%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	95.59%	91.19%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.41%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.38%	97.25%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.00%	96.03%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	94.41%	83.14%
CHEMBL4123	P30989	Neurotensin receptor 1	93.90%	96.67%
CHEMBL4801	P29466	Caspase-1	93.81%	96.85%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.60%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.48%	97.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.40%	96.31%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.22%	95.71%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	93.19%	96.28%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.09%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.08%	93.10%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.94%	88.42%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	92.76%	97.47%
CHEMBL1873	P00750	Tissue-type plasminogen activator	92.21%	93.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.06%	97.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.92%	97.64%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	91.27%	87.16%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.18%	97.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.10%	90.08%
CHEMBL3018	Q9Y5Y6	Matriptase	90.60%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.95%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.82%	97.29%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.28%	83.10%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.15%	92.12%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.91%	96.00%
CHEMBL283	P08254	Matrix metalloproteinase 3	88.56%	97.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.33%	93.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	88.21%	98.77%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.19%	95.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.04%	99.17%
CHEMBL249	P25103	Neurokinin 1 receptor	87.85%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.68%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.46%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.24%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.14%	96.90%
CHEMBL1075317	P61964	WD repeat-containing protein 5	86.73%	96.33%
CHEMBL206	P03372	Estrogen receptor alpha	86.57%	97.64%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	86.10%	92.80%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.07%	90.71%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.46%	95.27%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.44%	81.29%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.16%	96.25%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.09%	86.67%
CHEMBL221	P23219	Cyclooxygenase-1	84.84%	90.17%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	84.54%	94.05%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	84.15%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.05%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.76%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.69%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.13%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.87%	82.38%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.51%	98.46%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.44%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.14%	89.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.11%	95.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.07%	95.00%
CHEMBL3468	P55210	Caspase-7	81.63%	95.68%
CHEMBL5028	O14672	ADAM10	81.49%	97.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.49%	89.62%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.19%	91.81%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.10%	82.05%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.77%	92.88%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.13%	99.00%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.08%	98.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.07%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.05%	92.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588532
• LOTUS: LTS0136674
• wikiData: Q104201657