Muraymycin B4

Details

• Internal ID: faaa0034-3ce5-4558-b707-2e6152b8e21f
• 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,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-3-(7-methyloctanoyloxy)-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/C47H79N11O18/c1-21(2)12-9-8-10-13-27(60)74-35(23(5)6)30(55-40(65)29(24-14-18-52-45(49)53-24)57-46(70)56-28(22(3)4)42(66)67)39(64)51-17-11-16-50-31(43(68)69)36(76-44-38(72-7)32(61)25(20-48)73-44)37-33(62)34(63)41(75-37)58-19-15-26(59)54-47(58)71/h15,19,21-25,28-38,41,44,50,61-63H,8-14,16-18,20,48H2,1-7H3,(H,51,64)(H,55,65)(H,66,67)(H,68,69)(H3,49,52,53)(H,54,59,71)(H2,56,57,70)/t24-,25+,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38+,41+,44-/m0/s1
• InChI Key: RGWUCUXNSQFHNH-XOCXMJSNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₉N₁₁O₁₈
• Molecular Weight: 1086.20 g/mol
• Exact Mass: 1085.56045471 g/mol
• Topological Polar Surface Area (TPSA): 436.00 Ų
• XlogP: -6.20
• Atomic LogP (AlogP): -3.74
• H-Bond Acceptor: 22
• H-Bond Donor: 14
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6198	61.98%
Caco-2	-	0.8610	86.10%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Nucleus	0.3849	38.49%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8393	83.93%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7311	73.11%
BSEP inhibitior	+	0.8702	87.02%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.8584	85.84%
CYP3A4 substrate	+	0.7442	74.42%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	-	0.5230	52.30%
CYP2C9 inhibition	-	0.7790	77.90%
CYP2C19 inhibition	-	0.8209	82.09%
CYP2D6 inhibition	-	0.8517	85.17%
CYP1A2 inhibition	-	0.8349	83.49%
CYP2C8 inhibition	+	0.7809	78.09%
CYP inhibitory promiscuity	-	0.9366	93.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5912	59.12%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.8980	89.80%
Skin irritation	-	0.7706	77.06%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6646	66.46%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5051	50.51%
skin sensitisation	-	0.8470	84.70%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8661	86.61%
Acute Oral Toxicity (c)	III	0.5723	57.23%
Estrogen receptor binding	+	0.7234	72.34%
Androgen receptor binding	+	0.7391	73.91%
Thyroid receptor binding	+	0.6502	65.02%
Glucocorticoid receptor binding	+	0.7235	72.35%
Aromatase binding	+	0.6720	67.20%
PPAR gamma	+	0.7859	78.59%
Honey bee toxicity	-	0.6681	66.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7731	77.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.81%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.62%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.37%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.89%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.66%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.54%	97.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.03%	98.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.96%	94.66%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.87%	100.00%
CHEMBL5028	O14672	ADAM10	91.45%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.34%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.08%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.39%	93.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.26%	95.00%
CHEMBL3401	O75469	Pregnane X receptor	89.04%	94.73%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	88.78%	88.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.38%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.19%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	86.77%	92.50%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.76%	87.16%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.27%	96.90%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.99%	94.50%
CHEMBL255	P29275	Adenosine A2b receptor	85.71%	98.59%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.24%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.89%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.86%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.15%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.08%	88.56%
CHEMBL2123	P51582	Pyrimidinergic receptor P2Y4	81.55%	93.39%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.32%	91.03%
CHEMBL2514	O95665	Neurotensin receptor 2	80.78%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586564
• LOTUS: LTS0265313
• wikiData: Q77509055