Muraymycin A3

Details

• Internal ID: 22a1e74f-5b30-41ee-ba24-5950d1249c56
• 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]-3-[13-(diaminomethylideneamino)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/C52H90N14O18/c1-26(2)32(46(74)75)64-51(78)65-33(28-18-23-60-50(56)61-28)44(73)63-34(39(27(3)4)82-31(68)17-14-12-10-8-6-7-9-11-13-15-20-59-49(54)55)43(72)58-22-16-21-57-35(47(76)77)40(84-48-42(80-5)36(69)29(25-53)81-48)41-37(70)38(71)45(83-41)66-24-19-30(67)62-52(66)79/h19,24,26-29,32-42,45,48,57,69-71H,6-18,20-23,25,53H2,1-5H3,(H,58,72)(H,63,73)(H,74,75)(H,76,77)(H4,54,55,59)(H3,56,60,61)(H,62,67,79)(H2,64,65,78)/t28-,29+,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42+,45+,48-/m0/s1
• InChI Key: AUKOLPAKZXZQFT-SDTQCLEHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₉₀N₁₄O₁₈
• Molecular Weight: 1199.40 g/mol
• Exact Mass: 1198.65575208 g/mol
• Topological Polar Surface Area (TPSA): 500.00 Ų
• XlogP: -6.20
• Atomic LogP (AlogP): -3.78
• H-Bond Acceptor: 23
• H-Bond Donor: 16
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4924	49.24%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Nucleus	0.4109	41.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8276	82.76%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7061	70.61%
BSEP inhibitior	+	0.9338	93.38%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.8593	85.93%
CYP3A4 substrate	+	0.7440	74.40%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8611	86.11%
CYP2C19 inhibition	-	0.8652	86.52%
CYP2D6 inhibition	-	0.8656	86.56%
CYP1A2 inhibition	-	0.8166	81.66%
CYP2C8 inhibition	+	0.7983	79.83%
CYP inhibitory promiscuity	-	0.9243	92.43%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5745	57.45%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.8964	89.64%
Skin irritation	-	0.7740	77.40%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6828	68.28%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5324	53.24%
skin sensitisation	-	0.8495	84.95%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7334	73.34%
Acute Oral Toxicity (c)	III	0.6003	60.03%
Estrogen receptor binding	+	0.5883	58.83%
Androgen receptor binding	+	0.7461	74.61%
Thyroid receptor binding	+	0.7007	70.07%
Glucocorticoid receptor binding	+	0.7655	76.55%
Aromatase binding	+	0.7556	75.56%
PPAR gamma	+	0.7522	75.22%
Honey bee toxicity	-	0.6543	65.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.5273	52.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.84%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	99.79%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.69%	91.11%
CHEMBL204	P00734	Thrombin	97.83%	96.01%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.23%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.53%	99.17%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	95.45%	87.16%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.46%	90.71%
CHEMBL5028	O14672	ADAM10	92.32%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.99%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.71%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.55%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.85%	99.23%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.31%	94.66%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.21%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.18%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.22%	98.33%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.12%	88.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.96%	93.00%
CHEMBL255	P29275	Adenosine A2b receptor	88.72%	98.59%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.91%	96.00%
CHEMBL4072	P07858	Cathepsin B	87.49%	93.67%
CHEMBL3401	O75469	Pregnane X receptor	85.96%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.94%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.61%	95.89%
CHEMBL2123	P51582	Pyrimidinergic receptor P2Y4	83.30%	93.39%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.13%	94.33%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.53%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.31%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.78%	95.64%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.61%	96.90%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.98%	100.00%
CHEMBL3384	Q16512	Protein kinase N1	80.88%	80.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584473
• LOTUS: LTS0218504
• wikiData: Q77369802