Aeruginoside 126B

Details

• Internal ID: e91bd0f9-b9fc-4aa2-b32d-61a4adf8a033
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-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/C34H54N6O9/c1-19(2)14-23(39-31(46)26(41)15-20-8-4-3-5-9-20)32(47)40-24-17-22(49-33-29(44)28(43)27(42)18-48-33)11-10-21(24)16-25(40)30(45)37-12-6-7-13-38-34(35)36/h3-5,8-9,19,21-29,33,41-44H,6-7,10-18H2,1-2H3,(H,37,45)(H,39,46)(H4,35,36,38)/t21-,22+,23+,24-,25-,26+,27+,28-,29+,33+/m0/s1
• InChI Key: JUHSPAYJBZKQRH-IBWPONKNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₄N₆O₉
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.39522732 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -1.12
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 15

Synonyms

• DTXSID001335614

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6753	67.53%
Caco-2	-	0.8686	86.86%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5647	56.47%
OATP2B1 inhibitior	-	0.5727	57.27%
OATP1B1 inhibitior	+	0.8577	85.77%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8011	80.11%
P-glycoprotein inhibitior	+	0.7073	70.73%
P-glycoprotein substrate	+	0.8871	88.71%
CYP3A4 substrate	+	0.7447	74.47%
CYP2C9 substrate	-	0.6279	62.79%
CYP2D6 substrate	-	0.8373	83.73%
CYP3A4 inhibition	-	0.8506	85.06%
CYP2C9 inhibition	-	0.8774	87.74%
CYP2C19 inhibition	-	0.8451	84.51%
CYP2D6 inhibition	-	0.9129	91.29%
CYP1A2 inhibition	-	0.8726	87.26%
CYP2C8 inhibition	+	0.5669	56.69%
CYP inhibitory promiscuity	-	0.9715	97.15%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5936	59.36%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9301	93.01%
Skin irritation	-	0.7667	76.67%
Skin corrosion	-	0.9276	92.76%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6887	68.87%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5077	50.77%
skin sensitisation	-	0.8481	84.81%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8972	89.72%
Acute Oral Toxicity (c)	III	0.5653	56.53%
Estrogen receptor binding	+	0.8030	80.30%
Androgen receptor binding	+	0.6245	62.45%
Thyroid receptor binding	+	0.5182	51.82%
Glucocorticoid receptor binding	+	0.6837	68.37%
Aromatase binding	+	0.5915	59.15%
PPAR gamma	+	0.7303	73.03%
Honey bee toxicity	-	0.7333	73.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.3689	36.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.22%	91.11%
CHEMBL204	P00734	Thrombin	98.22%	96.01%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.00%	98.33%
CHEMBL4040	P28482	MAP kinase ERK2	96.61%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	96.52%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.76%	100.00%
CHEMBL5028	O14672	ADAM10	94.65%	97.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	94.32%	85.31%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.72%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.57%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.53%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.48%	97.09%
CHEMBL2514	O95665	Neurotensin receptor 2	90.62%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.29%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.90%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.80%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.54%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.52%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.46%	99.17%
CHEMBL3837	P07711	Cathepsin L	87.63%	96.61%
CHEMBL3891	P07384	Calpain 1	86.51%	93.04%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	86.15%	96.25%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.92%	91.81%
CHEMBL340	P08684	Cytochrome P450 3A4	84.88%	91.19%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.31%	88.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%
CHEMBL5646	Q6L5J4	FML2_HUMAN	83.51%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.03%	95.58%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.81%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.68%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.30%	98.05%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.15%	88.00%
CHEMBL2535	P11166	Glucose transporter	81.43%	98.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.32%	97.50%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	81.07%	96.67%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.70%	96.37%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585477
• LOTUS: LTS0072145
• wikiData: Q77423303