MureidomycinB

Details

• Internal ID: 051d74f5-7ca7-43a3-aa97-35b6950da5fc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(E)-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C38H50N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-9,14-15,19-20,26-29,31,35,47-49H,10-13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/b25-19+
• InChI Key: DXBJHRPKFQGVGZ-NCELDCMTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₀N₈O₁₂S
• Molecular Weight: 842.90 g/mol
• Exact Mass: 842.32689023 g/mol
• Topological Polar Surface Area (TPSA): 328.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -0.58
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 18

Synonyms

• MureidomycinB
• 114797-05-6
• 2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(E)-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7061	70.61%
Caco-2	-	0.8728	87.28%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4401	44.01%
OATP2B1 inhibitior	-	0.7147	71.47%
OATP1B1 inhibitior	+	0.7981	79.81%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8311	83.11%
BSEP inhibitior	+	0.9554	95.54%
P-glycoprotein inhibitior	+	0.7491	74.91%
P-glycoprotein substrate	+	0.8681	86.81%
CYP3A4 substrate	+	0.7292	72.92%
CYP2C9 substrate	-	0.8040	80.40%
CYP2D6 substrate	-	0.8292	82.92%
CYP3A4 inhibition	-	0.6745	67.45%
CYP2C9 inhibition	-	0.7601	76.01%
CYP2C19 inhibition	-	0.8190	81.90%
CYP2D6 inhibition	-	0.8796	87.96%
CYP1A2 inhibition	-	0.8426	84.26%
CYP2C8 inhibition	+	0.6894	68.94%
CYP inhibitory promiscuity	-	0.9310	93.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5518	55.18%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9128	91.28%
Skin irritation	-	0.7620	76.20%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4671	46.71%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5601	56.01%
skin sensitisation	-	0.8557	85.57%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8702	87.02%
Acute Oral Toxicity (c)	III	0.5881	58.81%
Estrogen receptor binding	+	0.8329	83.29%
Androgen receptor binding	+	0.7027	70.27%
Thyroid receptor binding	+	0.5605	56.05%
Glucocorticoid receptor binding	+	0.5458	54.58%
Aromatase binding	+	0.6168	61.68%
PPAR gamma	+	0.7644	76.44%
Honey bee toxicity	-	0.6589	65.89%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9196	91.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL236	P41143	Delta opioid receptor	99.91%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.95%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.45%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.64%	93.56%
CHEMBL233	P35372	Mu opioid receptor	96.36%	97.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.90%	90.08%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.37%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.16%	99.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.97%	95.58%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.55%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	92.47%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.46%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.40%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.36%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.26%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.23%	97.14%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	89.60%	85.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.16%	93.40%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.75%	92.29%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.72%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.67%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.61%	85.14%
CHEMBL2514	O95665	Neurotensin receptor 2	87.53%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.12%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.41%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	85.40%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.71%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.99%	94.73%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.95%	95.00%
CHEMBL5028	O14672	ADAM10	81.54%	97.50%
CHEMBL2327	P21452	Neurokinin 2 receptor	81.03%	98.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.98%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.78%	82.86%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.74%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3037873
• LOTUS: LTS0104896
• wikiData: Q104990916