Microginin 576

Details

• Internal ID: 467e728f-9cbe-4d39-94f7-09c926607f2d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• InChI: InChI=1S/C28H53ClN4O6/c1-17(2)15-21(31-26(36)24(34)20(30)13-11-9-8-10-12-14-29)27(37)33(7)22(16-18(3)4)25(35)32-23(19(5)6)28(38)39/h17-24,34H,8-16,30H2,1-7H3,(H,31,36)(H,32,35)(H,38,39)
• InChI Key: QHKNHRQADQPRLD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₃ClN₄O₆
• Molecular Weight: 577.20 g/mol
• Exact Mass: 576.3653631 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 20

Synonyms

• DTXSID901102442

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6363	63.63%
Caco-2	-	0.8303	83.03%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5588	55.88%
OATP2B1 inhibitior	-	0.5674	56.74%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7983	79.83%
P-glycoprotein inhibitior	-	0.4308	43.08%
P-glycoprotein substrate	+	0.7019	70.19%
CYP3A4 substrate	+	0.6528	65.28%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.8057	80.57%
CYP3A4 inhibition	+	0.5742	57.42%
CYP2C9 inhibition	-	0.8298	82.98%
CYP2C19 inhibition	-	0.7931	79.31%
CYP2D6 inhibition	-	0.9060	90.60%
CYP1A2 inhibition	-	0.8595	85.95%
CYP2C8 inhibition	-	0.8208	82.08%
CYP inhibitory promiscuity	-	0.9718	97.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6221	62.21%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.9327	93.27%
Skin irritation	-	0.8085	80.85%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5810	58.10%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6477	64.77%
skin sensitisation	-	0.8578	85.78%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6861	68.61%
Acute Oral Toxicity (c)	III	0.6730	67.30%
Estrogen receptor binding	+	0.6507	65.07%
Androgen receptor binding	+	0.5594	55.94%
Thyroid receptor binding	+	0.5390	53.90%
Glucocorticoid receptor binding	+	0.6504	65.04%
Aromatase binding	+	0.6430	64.30%
PPAR gamma	+	0.5498	54.98%
Honey bee toxicity	-	0.8740	87.40%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6928	69.28%
Fish aquatic toxicity	+	0.7919	79.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.56%	96.61%
CHEMBL4040	P28482	MAP kinase ERK2	99.55%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL4072	P07858	Cathepsin B	97.08%	93.67%
CHEMBL3492	P49721	Proteasome Macropain subunit	95.88%	90.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.22%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.07%	99.17%
CHEMBL268	P43235	Cathepsin K	92.55%	96.85%
CHEMBL221	P23219	Cyclooxygenase-1	92.50%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.71%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.64%	96.47%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.32%	92.29%
CHEMBL2514	O95665	Neurotensin receptor 2	91.17%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	91.05%	87.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.93%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.92%	93.10%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.75%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	89.24%	93.31%
CHEMBL3308	P55212	Caspase-6	89.03%	97.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.27%	98.05%
CHEMBL3776	Q14790	Caspase-8	87.68%	97.06%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.68%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.08%	98.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.07%	90.08%
CHEMBL236	P41143	Delta opioid receptor	86.71%	99.35%
CHEMBL1829	O15379	Histone deacetylase 3	86.66%	95.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.63%	89.34%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	86.02%	97.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.98%	85.31%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.72%	97.86%
CHEMBL3401	O75469	Pregnane X receptor	85.51%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.89%	94.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.63%	92.86%
CHEMBL237	P41145	Kappa opioid receptor	84.29%	98.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.07%	93.00%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	83.96%	93.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.76%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.29%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.97%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.00%	95.56%
CHEMBL283	P08254	Matrix metalloproteinase 3	81.34%	97.29%
CHEMBL4208	P20618	Proteasome component C5	81.19%	90.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	80.50%	98.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.12%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684950
• LOTUS: LTS0003081
• wikiData: Q104246361