Muraymycin B5

Details

• Internal ID: 544ee623-e782-4c4c-b01e-7b2f58e02c89
• 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]-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/C46H77N11O18/c1-20(2)11-8-7-9-12-26(59)73-35(22(5)6)29(54-39(65)28(23-13-17-51-44(48)52-23)56-45(70)55-27(21(3)4)41(66)67)38(64)50-16-10-15-49-30(42(68)69)36(75-43-34(63)31(60)24(19-47)72-43)37-32(61)33(62)40(74-37)57-18-14-25(58)53-46(57)71/h14,18,20-24,27-37,40,43,49,60-63H,7-13,15-17,19,47H2,1-6H3,(H,50,64)(H,54,65)(H,66,67)(H,68,69)(H3,48,51,52)(H,53,58,71)(H2,55,56,70)/t23-,24+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,40+,43-/m0/s1
• InChI Key: KBHDQLSLVZLPRC-VPCIQXBHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₇N₁₁O₁₈
• Molecular Weight: 1072.20 g/mol
• Exact Mass: 1071.54480465 g/mol
• Topological Polar Surface Area (TPSA): 447.00 Ų
• XlogP: -6.80
• Atomic LogP (AlogP): -4.39
• H-Bond Acceptor: 22
• H-Bond Donor: 15
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6811	68.11%
Caco-2	-	0.8614	86.14%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.3559	35.59%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8463	84.63%
OATP1B3 inhibitior	+	0.9303	93.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7311	73.11%
BSEP inhibitior	+	0.8325	83.25%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8498	84.98%
CYP3A4 substrate	+	0.7406	74.06%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8154	81.54%
CYP2C19 inhibition	-	0.8230	82.30%
CYP2D6 inhibition	-	0.8502	85.02%
CYP1A2 inhibition	-	0.8534	85.34%
CYP2C8 inhibition	+	0.7740	77.40%
CYP inhibitory promiscuity	-	0.9184	91.84%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5879	58.79%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.7730	77.30%
Skin corrosion	-	0.9264	92.64%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6823	68.23%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	-	0.8510	85.10%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8152	81.52%
Acute Oral Toxicity (c)	III	0.5789	57.89%
Estrogen receptor binding	+	0.7153	71.53%
Androgen receptor binding	+	0.7356	73.56%
Thyroid receptor binding	+	0.6366	63.66%
Glucocorticoid receptor binding	+	0.6972	69.72%
Aromatase binding	+	0.6734	67.34%
PPAR gamma	+	0.7750	77.50%
Honey bee toxicity	-	0.6849	68.49%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8541	85.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.88%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.08%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.08%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.87%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.19%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.00%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.93%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.27%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.04%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.55%	94.66%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL5028	O14672	ADAM10	90.42%	97.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.10%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.79%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	89.47%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.68%	93.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	88.52%	94.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.80%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.54%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.08%	96.90%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.51%	88.42%
CHEMBL2514	O95665	Neurotensin receptor 2	86.20%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.52%	95.56%
CHEMBL2123	P51582	Pyrimidinergic receptor P2Y4	84.38%	93.39%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.26%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.86%	92.50%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	83.78%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	83.27%	98.59%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.85%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.81%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.80%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.70%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584935
• LOTUS: LTS0072787
• wikiData: Q77378556