Mureidomycin A

Details

• Internal ID: fba87a41-46ac-4bd0-a537-42444f919bfb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[(2S)-1-[[(2R)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C38H48N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/t20?,26-,27-,28?,29?,31+,35?/m0/s1
• InChI Key: LLINEOOFHRQODR-FGUWICBVSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈N₈O₁₂S
• Molecular Weight: 840.90 g/mol
• Exact Mass: 840.31124017 g/mol
• Topological Polar Surface Area (TPSA): 328.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -0.80
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 18

Synonyms

• MRD A
• RefChem:926222
• 2-((1-((3-((2-amino-3-(3-hydroxyphenyl)propanoyl)-methylamino)-1-(((Z)-((4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene)methyl)amino)-1-oxobutan-2-yl)amino)-4-methylsulfanyl-1-oxobutan-2-yl)carbamoylamino)-3-(3-hydroxyphenyl)propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6968	69.68%
Caco-2	-	0.8744	87.44%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4346	43.46%
OATP2B1 inhibitior	-	0.7125	71.25%
OATP1B1 inhibitior	+	0.8098	80.98%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8311	83.11%
BSEP inhibitior	+	0.9008	90.08%
P-glycoprotein inhibitior	+	0.7438	74.38%
P-glycoprotein substrate	+	0.8512	85.12%
CYP3A4 substrate	+	0.7249	72.49%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	-	0.5300	53.00%
CYP2C9 inhibition	-	0.7692	76.92%
CYP2C19 inhibition	-	0.7942	79.42%
CYP2D6 inhibition	-	0.8829	88.29%
CYP1A2 inhibition	-	0.8152	81.52%
CYP2C8 inhibition	+	0.6989	69.89%
CYP inhibitory promiscuity	-	0.9167	91.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5515	55.15%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9134	91.34%
Skin irritation	-	0.7719	77.19%
Skin corrosion	-	0.9243	92.43%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4387	43.87%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5447	54.47%
skin sensitisation	-	0.8558	85.58%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7536	75.36%
Acute Oral Toxicity (c)	III	0.6163	61.63%
Estrogen receptor binding	+	0.8238	82.38%
Androgen receptor binding	+	0.7561	75.61%
Thyroid receptor binding	+	0.5833	58.33%
Glucocorticoid receptor binding	+	0.6238	62.38%
Aromatase binding	+	0.6045	60.45%
PPAR gamma	+	0.7682	76.82%
Honey bee toxicity	-	0.6601	66.01%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8913	89.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL236	P41143	Delta opioid receptor	99.85%	99.35%
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.43%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.35%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.94%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	95.92%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.31%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.99%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.42%	99.17%
CHEMBL233	P35372	Mu opioid receptor	92.87%	97.93%
CHEMBL4072	P07858	Cathepsin B	92.50%	93.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.03%	97.14%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.95%	98.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.05%	92.29%
CHEMBL340	P08684	Cytochrome P450 3A4	90.86%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.82%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.40%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.72%	95.58%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.37%	95.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	87.93%	85.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.77%	88.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.42%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.39%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	86.97%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.83%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.82%	89.00%
CHEMBL2514	O95665	Neurotensin receptor 2	86.75%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.43%	93.40%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.40%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.73%	91.11%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.89%	82.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.14%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.34%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.71%	100.00%
CHEMBL2535	P11166	Glucose transporter	81.99%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	81.81%	90.20%
CHEMBL5028	O14672	ADAM10	81.50%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.30%	97.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720596
• LOTUS: LTS0234282
• wikiData: Q105153520