Muraymycin C2

Details

• Internal ID: 8552b2a1-5223-467d-ae07-67dbb3a5cdec
• 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-hydroxy-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/C37H61N11O17/c1-13(2)18(32(57)58)46-36(61)47-19(15-6-10-42-35(39)43-15)30(56)45-20(22(50)14(3)4)29(55)41-9-5-8-40-21(33(59)60)27(65-34-26(54)23(51)16(12-38)63-34)28-24(52)25(53)31(64-28)48-11-7-17(49)44-37(48)62/h7,11,13-16,18-28,31,34,40,50-54H,5-6,8-10,12,38H2,1-4H3,(H,41,55)(H,45,56)(H,57,58)(H,59,60)(H3,39,42,43)(H,44,49,62)(H2,46,47,61)/t15-,16+,18-,19-,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1
• InChI Key: WTHATGYLBVSNGW-CEYGRZQJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₁N₁₁O₁₇
• Molecular Weight: 931.90 g/mol
• Exact Mass: 931.42468952 g/mol
• Topological Polar Surface Area (TPSA): 441.00 Ų
• XlogP: -10.60
• Atomic LogP (AlogP): -7.55
• H-Bond Acceptor: 21
• H-Bond Donor: 16
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5714	57.14%
Caco-2	-	0.8643	86.43%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Nucleus	0.3893	38.93%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8568	85.68%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7561	75.61%
BSEP inhibitior	+	0.6808	68.08%
P-glycoprotein inhibitior	+	0.7367	73.67%
P-glycoprotein substrate	+	0.8347	83.47%
CYP3A4 substrate	+	0.7259	72.59%
CYP2C9 substrate	-	0.7993	79.93%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.5342	53.42%
CYP2C9 inhibition	-	0.8770	87.70%
CYP2C19 inhibition	-	0.8315	83.15%
CYP2D6 inhibition	-	0.8633	86.33%
CYP1A2 inhibition	-	0.8272	82.72%
CYP2C8 inhibition	+	0.7177	71.77%
CYP inhibitory promiscuity	-	0.8969	89.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5739	57.39%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9007	90.07%
Skin irritation	-	0.7752	77.52%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3646	36.46%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5399	53.99%
skin sensitisation	-	0.8453	84.53%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8146	81.46%
Acute Oral Toxicity (c)	III	0.6038	60.38%
Estrogen receptor binding	+	0.7831	78.31%
Androgen receptor binding	+	0.7224	72.24%
Thyroid receptor binding	+	0.6040	60.40%
Glucocorticoid receptor binding	+	0.6509	65.09%
Aromatase binding	+	0.6453	64.53%
PPAR gamma	+	0.7839	78.39%
Honey bee toxicity	-	0.7370	73.70%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.7013	70.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.66%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	99.60%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.14%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.06%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.06%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.48%	90.08%
CHEMBL5028	O14672	ADAM10	90.02%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.44%	98.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.58%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.21%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.72%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.62%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.35%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.24%	85.14%
CHEMBL4208	P20618	Proteasome component C5	85.20%	90.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.94%	94.66%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	84.90%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	84.88%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.72%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.47%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	84.35%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.17%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	82.27%	94.73%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.06%	88.42%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.90%	96.38%
CHEMBL2514	O95665	Neurotensin receptor 2	81.76%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.97%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.90%	93.00%
CHEMBL4072	P07858	Cathepsin B	80.82%	93.67%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.76%	89.67%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.74%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.41%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584721
• LOTUS: LTS0213942
• wikiData: Q77374647