Muscoride A

Details

• Internal ID: 106050ad-a65b-4e20-a4c4-fea13cfbd225
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives
• IUPAC Name: 3-methylbut-2-enyl 5-methyl-2-[5-methyl-2-[1-[3-methyl-2-(2-methylbut-3-en-2-ylamino)butanoyl]pyrrolidin-2-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
• InChI: InChI=1S/C28H40N4O5/c1-10-28(8,9)31-21(17(4)5)26(33)32-14-11-12-20(32)24-29-22(18(6)36-24)25-30-23(19(7)37-25)27(34)35-15-13-16(2)3/h10,13,17,20-21,31H,1,11-12,14-15H2,2-9H3
• InChI Key: PFXJYHPNSWNJBP-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀N₄O₅
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.29987039 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.31
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• NSC688308
• DTXSID501047476
• 3-methylbut-2-enyl 5-methyl-2-[5-methyl-2-[1-[3-methyl-2-(2-methylbut-3-en-2-ylamino)butanoyl]pyrrolidin-2-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
• [2,4'-Bioxazole]-4-carboxylic acid, 2'-[1-[2-[(1,1-dimethyl-2-propenyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-5,5'-dimethyl-, 3-methyl-2-butenyl ester
• 3-methylbut-2-enyl 2-[2-[1-[2-(1,1-dimethylallylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-5-methyl-oxazol-4-yl]-5-methyl-oxazole-4-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8774	87.74%
Caco-2	-	0.7681	76.81%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6857	68.57%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8832	88.32%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	0.8018	80.18%
OCT2 inhibitior	-	0.6821	68.21%
BSEP inhibitior	+	0.6073	60.73%
P-glycoprotein inhibitior	+	0.7284	72.84%
P-glycoprotein substrate	+	0.6364	63.64%
CYP3A4 substrate	+	0.6600	66.00%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	+	0.7680	76.80%
CYP2C9 inhibition	-	0.6145	61.45%
CYP2C19 inhibition	+	0.6662	66.62%
CYP2D6 inhibition	-	0.8720	87.20%
CYP1A2 inhibition	-	0.6842	68.42%
CYP2C8 inhibition	+	0.5812	58.12%
CYP inhibitory promiscuity	+	0.7506	75.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5688	56.88%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9323	93.23%
Skin irritation	-	0.7811	78.11%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.6728	67.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5078	50.78%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.7157	71.57%
skin sensitisation	-	0.8533	85.33%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5971	59.71%
Acute Oral Toxicity (c)	III	0.6148	61.48%
Estrogen receptor binding	+	0.7011	70.11%
Androgen receptor binding	+	0.5808	58.08%
Thyroid receptor binding	+	0.6340	63.40%
Glucocorticoid receptor binding	+	0.6627	66.27%
Aromatase binding	+	0.6757	67.57%
PPAR gamma	+	0.6072	60.72%
Honey bee toxicity	-	0.8133	81.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9837	98.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL284	P27487	Dipeptidyl peptidase IV	96.35%	95.69%
CHEMBL204	P00734	Thrombin	95.66%	96.01%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.92%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.10%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.66%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.55%	98.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.91%	97.25%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	88.91%	98.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.43%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.80%	99.17%
CHEMBL1873	P00750	Tissue-type plasminogen activator	84.87%	93.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.73%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.63%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.63%	93.56%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.61%	99.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.37%	97.47%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.17%	93.65%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.95%	93.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.23%	89.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.95%	94.00%
CHEMBL5028	O14672	ADAM10	82.00%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.86%	95.89%
CHEMBL3691	Q13822	Autotaxin	81.41%	96.39%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.36%	89.34%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.06%	92.95%
CHEMBL1801	P00747	Plasminogen	81.02%	92.44%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.99%	87.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.90%	90.08%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.88%	97.53%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.82%	91.24%
CHEMBL4801	P29466	Caspase-1	80.59%	96.85%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.34%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.12%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 496385
• LOTUS: LTS0112164
• wikiData: Q104194639