Muraymycin A4

Details

• Internal ID: aa60e462-24cf-40bd-89e7-2808b9e1a33c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[13-[carbamimidoyl(hydroxy)amino]tridecanoyloxy]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• InChI: InChI=1S/C51H88N14O19/c1-25(2)31(45(74)75)62-50(78)63-32(27-17-21-58-49(55)59-27)43(73)61-33(39(26(3)4)82-30(67)16-13-11-9-7-5-6-8-10-12-14-22-65(80)48(53)54)42(72)57-20-15-19-56-34(46(76)77)40(84-47-38(71)35(68)28(24-52)81-47)41-36(69)37(70)44(83-41)64-23-18-29(66)60-51(64)79/h18,23,25-28,31-41,44,47,56,68-71,80H,5-17,19-22,24,52H2,1-4H3,(H3,53,54)(H,57,72)(H,61,73)(H,74,75)(H,76,77)(H3,55,58,59)(H,60,66,79)(H2,62,63,78)/t27-,28+,31-,32-,33-,34-,35+,36-,37+,38+,39-,40-,41-,44+,47-/m0/s1
• InChI Key: BOSNQDREPLRAKI-ICPQWDPRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₈N₁₄O₁₉
• Molecular Weight: 1201.30 g/mol
• Exact Mass: 1200.63501663 g/mol
• Topological Polar Surface Area (TPSA): 520.00 Ų
• XlogP: -6.70
• Atomic LogP (AlogP): -4.12
• H-Bond Acceptor: 24
• H-Bond Donor: 18
• Rotatable Bonds: 36

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6207	62.07%
Caco-2	-	0.8596	85.96%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4479	44.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8357	83.57%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7061	70.61%
BSEP inhibitior	+	0.9270	92.70%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8506	85.06%
CYP3A4 substrate	+	0.7431	74.31%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	+	0.7236	72.36%
CYP2C9 inhibition	-	0.8084	80.84%
CYP2C19 inhibition	-	0.7758	77.58%
CYP2D6 inhibition	-	0.8525	85.25%
CYP1A2 inhibition	-	0.8198	81.98%
CYP2C8 inhibition	+	0.7954	79.54%
CYP inhibitory promiscuity	-	0.8970	89.70%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5063	50.63%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.7619	76.19%
Skin corrosion	-	0.9211	92.11%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6871	68.71%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5199	51.99%
skin sensitisation	-	0.8346	83.46%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8464	84.64%
Acute Oral Toxicity (c)	III	0.5849	58.49%
Estrogen receptor binding	+	0.6025	60.25%
Androgen receptor binding	+	0.7427	74.27%
Thyroid receptor binding	+	0.7008	70.08%
Glucocorticoid receptor binding	+	0.7621	76.21%
Aromatase binding	+	0.7608	76.08%
PPAR gamma	+	0.7494	74.94%
Honey bee toxicity	-	0.6608	66.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7053	70.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.95%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.19%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.70%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.49%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.33%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.72%	90.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	93.64%	95.00%
CHEMBL5028	O14672	ADAM10	91.71%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.81%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.47%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.03%	99.23%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.75%	94.66%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.56%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.16%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	87.98%	94.73%
CHEMBL2514	O95665	Neurotensin receptor 2	87.68%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.37%	93.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.50%	95.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.68%	95.89%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.67%	88.42%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.32%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.21%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.90%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.61%	90.17%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	83.38%	93.24%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.83%	91.03%
CHEMBL255	P29275	Adenosine A2b receptor	82.17%	98.59%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	82.07%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.73%	89.67%
CHEMBL2123	P51582	Pyrimidinergic receptor P2Y4	81.71%	93.39%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.17%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.08%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.17%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101959894
• LOTUS: LTS0135879
• wikiData: Q104939558