Aeruginosin KB676

Details

• Internal ID: 02183c1f-81bc-4b35-ae72-33d3117935ae
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: (2S,3aS,6S,7aS)-N-[4-[carbamimidoyl(3-methylbut-2-enyl)amino]butyl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• InChI: InChI=1S/C37H52N6O6/c1-24(2)16-19-42(37(38)39)18-7-6-17-40-34(47)32-22-27-12-15-29(45)23-31(27)43(32)36(49)30(20-25-8-4-3-5-9-25)41-35(48)33(46)21-26-10-13-28(44)14-11-26/h3-5,8-11,13-14,16,27,29-33,44-46H,6-7,12,15,17-23H2,1-2H3,(H3,38,39)(H,40,47)(H,41,48)/t27-,29-,30+,31-,32-,33+/m0/s1
• InChI Key: VUIOUJILJQINJJ-VDVPGJEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₂N₆O₆
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.39483340 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9627	96.27%
Caco-2	-	0.8734	87.34%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6608	66.08%
OATP2B1 inhibitior	+	0.5657	56.57%
OATP1B1 inhibitior	+	0.8373	83.73%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.7654	76.54%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9192	91.92%
P-glycoprotein inhibitior	+	0.7580	75.80%
P-glycoprotein substrate	+	0.8939	89.39%
CYP3A4 substrate	+	0.7416	74.16%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7646	76.46%
CYP3A4 inhibition	-	0.8300	83.00%
CYP2C9 inhibition	-	0.8318	83.18%
CYP2C19 inhibition	-	0.7812	78.12%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.8721	87.21%
CYP2C8 inhibition	+	0.5604	56.04%
CYP inhibitory promiscuity	-	0.9507	95.07%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5912	59.12%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9284	92.84%
Skin irritation	-	0.7558	75.58%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6682	66.82%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.5039	50.39%
skin sensitisation	-	0.8476	84.76%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.9318	93.18%
Acute Oral Toxicity (c)	III	0.6128	61.28%
Estrogen receptor binding	+	0.8148	81.48%
Androgen receptor binding	+	0.7057	70.57%
Thyroid receptor binding	+	0.5284	52.84%
Glucocorticoid receptor binding	+	0.6500	65.00%
Aromatase binding	+	0.5187	51.87%
PPAR gamma	+	0.7479	74.79%
Honey bee toxicity	-	0.7304	73.04%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9281	92.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.93%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.84%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.46%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	96.01%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.99%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.33%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.11%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	94.00%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.62%	93.00%
CHEMBL204	P00734	Thrombin	93.37%	96.01%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	91.94%	91.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.10%	97.64%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.76%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.36%	99.17%
CHEMBL5028	O14672	ADAM10	89.42%	97.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.06%	95.58%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.83%	96.03%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.15%	96.67%
CHEMBL2327	P21452	Neurokinin 2 receptor	86.08%	98.89%
CHEMBL1255126	O15151	Protein Mdm4	85.91%	90.20%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.48%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.29%	97.14%
CHEMBL5646	Q6L5J4	FML2_HUMAN	85.16%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.12%	97.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.87%	97.29%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.73%	97.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.86%	89.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.44%	95.83%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.43%	93.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.05%	97.09%
CHEMBL3837	P07711	Cathepsin L	81.99%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.65%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.43%	95.89%
CHEMBL3891	P07384	Calpain 1	80.66%	93.04%
CHEMBL1914	P06276	Butyrylcholinesterase	80.58%	95.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	80.36%	96.67%
CHEMBL4123	P30989	Neurotensin receptor 1	80.18%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683772
• LOTUS: LTS0191309
• wikiData: Q105297240