Mixirin A

Details

• Internal ID: 9ea6e92c-871c-4803-9e08-f3ca1a7abaf3
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[(3S,6S,9S,12S,15R,18S,25R)-3,12,18-tris(2-amino-2-oxoethyl)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,24-octaoxo-22-undecyl-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-9-yl]propanamide
• InChI: InChI=1S/C48H74N12O14/c1-2-3-4-5-6-7-8-9-10-12-28-22-41(67)54-32(23-38(50)64)44(70)56-31(21-27-14-16-29(62)17-15-27)43(69)57-33(24-39(51)65)45(71)55-30(18-19-37(49)63)42(68)59-35(26-61)46(72)58-34(25-40(52)66)48(74)60-20-11-13-36(60)47(73)53-28/h14-17,28,30-36,61-62H,2-13,18-26H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,73)(H,54,67)(H,55,71)(H,56,70)(H,57,69)(H,58,72)(H,59,68)/t28?,30-,31+,32-,33-,34-,35-,36+/m0/s1
• InChI Key: QPLUQODTAQYAFC-XHLBOPMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₄N₁₂O₁₄
• Molecular Weight: 1043.20 g/mol
• Exact Mass: 1042.54474508 g/mol
• Topological Polar Surface Area (TPSA): 437.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -3.47
• H-Bond Acceptor: 14
• H-Bond Donor: 13
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9281	92.81%
Caco-2	-	0.8673	86.73%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.4315	43.15%
OATP2B1 inhibitior	-	0.7184	71.84%
OATP1B1 inhibitior	+	0.8440	84.40%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9147	91.47%
P-glycoprotein inhibitior	+	0.7445	74.45%
P-glycoprotein substrate	+	0.8728	87.28%
CYP3A4 substrate	+	0.6782	67.82%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8002	80.02%
CYP3A4 inhibition	-	0.9438	94.38%
CYP2C9 inhibition	-	0.9262	92.62%
CYP2C19 inhibition	-	0.8903	89.03%
CYP2D6 inhibition	-	0.8511	85.11%
CYP1A2 inhibition	-	0.9397	93.97%
CYP2C8 inhibition	+	0.7263	72.63%
CYP inhibitory promiscuity	-	0.9742	97.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6480	64.80%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8991	89.91%
Skin irritation	-	0.7796	77.96%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3712	37.12%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5163	51.63%
skin sensitisation	-	0.8851	88.51%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5857	58.57%
Acute Oral Toxicity (c)	III	0.6054	60.54%
Estrogen receptor binding	+	0.7704	77.04%
Androgen receptor binding	+	0.6331	63.31%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5071	50.71%
Aromatase binding	+	0.6391	63.91%
PPAR gamma	+	0.7105	71.05%
Honey bee toxicity	-	0.8921	89.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6191	61.91%
Fish aquatic toxicity	+	0.6641	66.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.92%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.42%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	97.81%	82.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.91%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	96.24%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.77%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.42%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.36%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.32%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.04%	90.08%
CHEMBL3524	P56524	Histone deacetylase 4	93.26%	92.97%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	92.83%	94.01%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.82%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.83%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.46%	95.50%
CHEMBL1902	P62942	FK506-binding protein 1A	89.48%	97.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.43%	93.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.41%	91.81%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.27%	90.71%
CHEMBL217	P14416	Dopamine D2 receptor	87.98%	95.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.68%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.33%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	87.16%	97.79%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.65%	95.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.98%	92.86%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.26%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.96%	86.33%
CHEMBL2443	P49862	Kallikrein 7	81.68%	94.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.99%	85.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.31%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21579641
• LOTUS: LTS0187037
• wikiData: Q77385544