Muraymycin C3

Details

• Internal ID: f8737aeb-8568-4034-bc8e-6cbd440252d6
• 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,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-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
• SMILES (Canonical): CC(C)C(C(C(=O)NCCCNC(C(C1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OC3CC(C(O3)CN)O)C(=O)O)NC(=O)C(C4CCN=C(N4)N)NC(=O)NC(C(C)C)C(=O)O)O
• SMILES (Isomeric): CC(C)[C@@H]([C@@H](C(=O)NCCCN[C@@H]([C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)O[C@H]3C[C@@H]([C@H](O3)CN)O)C(=O)O)NC(=O)[C@H]([C@@H]4CCN=C(N4)N)NC(=O)N[C@@H](C(C)C)C(=O)O)O
• InChI: InChI=1S/C37H61N11O16/c1-14(2)21(33(56)57)46-36(60)47-22(16-6-10-42-35(39)43-16)31(55)45-23(25(51)15(3)4)30(54)41-9-5-8-40-24(34(58)59)28(63-20-12-17(49)18(13-38)62-20)29-26(52)27(53)32(64-29)48-11-7-19(50)44-37(48)61/h7,11,14-18,20-29,32,40,49,51-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,45,55)(H,56,57)(H,58,59)(H3,39,42,43)(H,44,50,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29-,32+/m0/s1
• InChI Key: HPUSNUZVHJNLRH-KBRLUSQLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₁N₁₁O₁₆
• Molecular Weight: 915.90 g/mol
• Exact Mass: 915.42977490 g/mol
• Topological Polar Surface Area (TPSA): 420.00 Ų
• XlogP: -9.60
• Atomic LogP (AlogP): -6.52
• H-Bond Acceptor: 20
• H-Bond Donor: 15
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5727	57.27%
Caco-2	-	0.8647	86.47%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.3725	37.25%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8456	84.56%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7061	70.61%
BSEP inhibitior	+	0.6997	69.97%
P-glycoprotein inhibitior	+	0.7381	73.81%
P-glycoprotein substrate	+	0.8478	84.78%
CYP3A4 substrate	+	0.7313	73.13%
CYP2C9 substrate	-	0.7993	79.93%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	+	0.5062	50.62%
CYP2C9 inhibition	-	0.8807	88.07%
CYP2C19 inhibition	-	0.8667	86.67%
CYP2D6 inhibition	-	0.8696	86.96%
CYP1A2 inhibition	-	0.8408	84.08%
CYP2C8 inhibition	+	0.7246	72.46%
CYP inhibitory promiscuity	-	0.9079	90.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5712	57.12%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.7762	77.62%
Skin corrosion	-	0.9308	93.08%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3925	39.25%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	-	0.8548	85.48%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8182	81.82%
Acute Oral Toxicity (c)	III	0.5982	59.82%
Estrogen receptor binding	+	0.7936	79.36%
Androgen receptor binding	+	0.7151	71.51%
Thyroid receptor binding	+	0.5812	58.12%
Glucocorticoid receptor binding	+	0.6176	61.76%
Aromatase binding	+	0.6287	62.87%
PPAR gamma	+	0.7694	76.94%
Honey bee toxicity	-	0.7247	72.47%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.3947	39.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.38%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	96.53%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.04%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.23%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.98%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	91.11%	95.93%
CHEMBL5028	O14672	ADAM10	91.03%	97.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.77%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.68%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.74%	99.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.65%	98.33%
CHEMBL255	P29275	Adenosine A2b receptor	88.85%	98.59%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.66%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.04%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.47%	95.00%
CHEMBL4072	P07858	Cathepsin B	86.62%	93.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.34%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.53%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	84.50%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.21%	95.89%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.21%	87.16%
CHEMBL4208	P20618	Proteasome component C5	83.81%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.94%	94.33%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	82.86%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.13%	96.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.11%	93.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.95%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.94%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.70%	96.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.22%	91.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.15%	94.66%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.96%	88.42%
CHEMBL3401	O75469	Pregnane X receptor	80.56%	94.73%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.54%	95.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586553
• LOTUS: LTS0274575
• wikiData: Q77508865