Aeruginoside 126A

Details

• Internal ID: 211cf372-8a6e-4de6-ae6e-9145c8fc0a47
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-6-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• InChI: InChI=1S/C36H54N6O9/c1-20(2)14-25(40-33(48)28(43)15-21-6-4-3-5-7-21)34(49)42-26-17-24(51-35-31(46)30(45)29(44)19-50-35)9-8-23(26)16-27(42)32(47)39-12-10-22-11-13-41(18-22)36(37)38/h3-7,11,20,23-31,35,43-46H,8-10,12-19H2,1-2H3,(H3,37,38)(H,39,47)(H,40,48)/t23-,24+,25+,26-,27-,28+,29+,30-,31+,35+/m0/s1
• InChI Key: ZLUQPKGCJYFQGT-PUWCCGQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄N₆O₉
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.39522732 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.64
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 13

Synonyms

• DTXSID601334238
• RefChem:915212
• DTXCID901763638
• CHEBI:203898
• (2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-6-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8523	85.23%
Caco-2	-	0.8690	86.90%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Lysosomes	0.4422	44.22%
OATP2B1 inhibitior	-	0.5709	57.09%
OATP1B1 inhibitior	+	0.8617	86.17%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.7854	78.54%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9327	93.27%
P-glycoprotein inhibitior	+	0.7232	72.32%
P-glycoprotein substrate	+	0.8825	88.25%
CYP3A4 substrate	+	0.7460	74.60%
CYP2C9 substrate	-	0.6257	62.57%
CYP2D6 substrate	-	0.8419	84.19%
CYP3A4 inhibition	-	0.8537	85.37%
CYP2C9 inhibition	-	0.8714	87.14%
CYP2C19 inhibition	-	0.8363	83.63%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.8031	80.31%
CYP2C8 inhibition	+	0.6949	69.49%
CYP inhibitory promiscuity	-	0.9766	97.66%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5299	52.99%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9263	92.63%
Skin irritation	-	0.7547	75.47%
Skin corrosion	-	0.9214	92.14%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4080	40.80%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6829	68.29%
skin sensitisation	-	0.8380	83.80%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.9113	91.13%
Acute Oral Toxicity (c)	III	0.5685	56.85%
Estrogen receptor binding	+	0.8248	82.48%
Androgen receptor binding	+	0.6504	65.04%
Thyroid receptor binding	-	0.5254	52.54%
Glucocorticoid receptor binding	+	0.6750	67.50%
Aromatase binding	+	0.5627	56.27%
PPAR gamma	+	0.7568	75.68%
Honey bee toxicity	-	0.7011	70.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8028	80.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.51%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	99.25%	90.17%
CHEMBL204	P00734	Thrombin	99.13%	96.01%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.78%	98.33%
CHEMBL5028	O14672	ADAM10	96.03%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.93%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.52%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.50%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.00%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.74%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.38%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.98%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	88.43%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.33%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.26%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.53%	95.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.46%	95.58%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.75%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.20%	91.19%
CHEMBL1914	P06276	Butyrylcholinesterase	84.27%	95.00%
CHEMBL4208	P20618	Proteasome component C5	84.19%	90.00%
CHEMBL3891	P07384	Calpain 1	83.56%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.54%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.08%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.52%	98.05%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.40%	96.67%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.91%	95.71%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.77%	88.00%
CHEMBL1801	P00747	Plasminogen	81.18%	92.44%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.86%	93.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.76%	96.25%
CHEMBL205	P00918	Carbonic anhydrase II	80.71%	98.44%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.70%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585053
• LOTUS: LTS0029148
• wikiData: Q77381706