Muraymycin B1

Details

• Internal ID: 23e9fea9-6a6f-4277-bdc0-51827a8fbc5c
• 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]-4-methyl-3-(8-methyldecanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES (Canonical): CCC(C)CCCCCCC(=O)OC(C(C)C)C(C(=O)NCCCNC(C(C1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OC3C(C(C(O3)CN)O)OC)C(=O)O)NC(=O)C(C4CCN=C(N4)N)NC(=O)NC(C(C)C)C(=O)O
• SMILES (Isomeric): CCC(C)CCCCCCC(=O)O[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]3[C@@H]([C@@H]([C@H](O3)CN)O)OC)C(=O)O)NC(=O)[C@H]([C@@H]4CCN=C(N4)N)NC(=O)N[C@@H](C(C)C)C(=O)O)C(C)C
• InChI: InChI=1S/C49H83N11O18/c1-8-25(6)14-11-9-10-12-15-29(62)76-37(24(4)5)32(57-42(67)31(26-16-20-54-47(51)55-26)59-48(72)58-30(23(2)3)44(68)69)41(66)53-19-13-18-52-33(45(70)71)38(78-46-40(74-7)34(63)27(22-50)75-46)39-35(64)36(65)43(77-39)60-21-17-28(61)56-49(60)73/h17,21,23-27,30-40,43,46,52,63-65H,8-16,18-20,22,50H2,1-7H3,(H,53,66)(H,57,67)(H,68,69)(H,70,71)(H3,51,54,55)(H,56,61,73)(H2,58,59,72)/t25?,26-,27+,30-,31-,32-,33-,34+,35-,36+,37-,38-,39-,40+,43+,46-/m0/s1
• InChI Key: VSULGNIXRPZMLV-AIQNNSQFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₃N₁₁O₁₈
• Molecular Weight: 1114.20 g/mol
• Exact Mass: 1113.59175484 g/mol
• Topological Polar Surface Area (TPSA): 436.00 Ų
• XlogP: -5.20
• Atomic LogP (AlogP): -2.96
• H-Bond Acceptor: 22
• H-Bond Donor: 14
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7326	73.26%
Caco-2	-	0.8614	86.14%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.3489	34.89%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8316	83.16%
OATP1B3 inhibitior	+	0.9294	92.94%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7311	73.11%
BSEP inhibitior	+	0.9254	92.54%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8585	85.85%
CYP3A4 substrate	+	0.7440	74.40%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	+	0.5736	57.36%
CYP2C9 inhibition	-	0.7729	77.29%
CYP2C19 inhibition	-	0.8059	80.59%
CYP2D6 inhibition	-	0.8433	84.33%
CYP1A2 inhibition	-	0.8255	82.55%
CYP2C8 inhibition	+	0.7954	79.54%
CYP inhibitory promiscuity	-	0.9340	93.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5927	59.27%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.7721	77.21%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6699	66.99%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5324	53.24%
skin sensitisation	-	0.8460	84.60%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8565	85.65%
Acute Oral Toxicity (c)	III	0.5846	58.46%
Estrogen receptor binding	+	0.6974	69.74%
Androgen receptor binding	+	0.7435	74.35%
Thyroid receptor binding	+	0.6547	65.47%
Glucocorticoid receptor binding	+	0.7378	73.78%
Aromatase binding	+	0.6845	68.45%
PPAR gamma	+	0.7773	77.73%
Honey bee toxicity	-	0.6672	66.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8272	82.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.93%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.76%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.55%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.43%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.50%	90.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	93.53%	94.66%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.37%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.88%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.61%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	92.53%	98.59%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.87%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.79%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.23%	99.23%
CHEMBL5028	O14672	ADAM10	90.71%	97.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.01%	95.00%
CHEMBL3401	O75469	Pregnane X receptor	88.82%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	88.61%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.88%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.87%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.59%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.84%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.75%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.94%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.13%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.46%	95.93%
CHEMBL204	P00734	Thrombin	82.94%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.76%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.60%	97.50%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.25%	88.42%
CHEMBL2514	O95665	Neurotensin receptor 2	81.19%	100.00%
CHEMBL3776	Q14790	Caspase-8	81.10%	97.06%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	80.54%	87.16%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586241
• LOTUS: LTS0052292
• wikiData: Q77502088