Aeruginosin NOL4

Details

• Internal ID: 571ca088-26f6-4bb0-9460-f98b206642c7
• 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,7aS)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• InChI: InChI=1S/C32H52N6O6/c1-2-3-4-5-6-9-29(42)37-26(17-21-10-13-24(40)14-11-21)31(44)38-27-19-25(41)15-12-22(27)18-28(38)30(43)36-23(20-39)8-7-16-35-32(33)34/h10-11,13-14,22-23,25-28,39-41H,2-9,12,15-20H2,1H3,(H,36,43)(H,37,42)(H4,33,34,35)/t22-,23?,25?,26-,27-,28-/m0/s1
• InChI Key: BTNHSCQRIDKKCL-NOSOXJMZSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂N₆O₆
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.39483340 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 17

Synonyms

• DTXSID101046783

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9773	97.73%
Caco-2	-	0.8840	88.40%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.5056	50.56%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8559	85.59%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8790	87.90%
P-glycoprotein inhibitior	+	0.6771	67.71%
P-glycoprotein substrate	+	0.8820	88.20%
CYP3A4 substrate	+	0.7231	72.31%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7649	76.49%
CYP3A4 inhibition	-	0.6566	65.66%
CYP2C9 inhibition	-	0.8111	81.11%
CYP2C19 inhibition	-	0.7642	76.42%
CYP2D6 inhibition	-	0.8528	85.28%
CYP1A2 inhibition	-	0.8841	88.41%
CYP2C8 inhibition	+	0.6041	60.41%
CYP inhibitory promiscuity	-	0.9422	94.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6175	61.75%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9388	93.88%
Skin irritation	-	0.7724	77.24%
Skin corrosion	-	0.9216	92.16%
Ames mutagenesis	-	0.5640	56.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.5502	55.02%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5926	59.26%
skin sensitisation	-	0.8602	86.02%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6274	62.74%
Acute Oral Toxicity (c)	III	0.6260	62.60%
Estrogen receptor binding	+	0.7074	70.74%
Androgen receptor binding	+	0.6099	60.99%
Thyroid receptor binding	-	0.5457	54.57%
Glucocorticoid receptor binding	+	0.5775	57.75%
Aromatase binding	+	0.6193	61.93%
PPAR gamma	+	0.6410	64.10%
Honey bee toxicity	-	0.8257	82.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6658	66.58%
Fish aquatic toxicity	+	0.8744	87.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.68%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.07%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.02%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.65%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.28%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	96.52%	91.81%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.45%	93.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.24%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.19%	92.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.16%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.81%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	93.52%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.84%	97.21%
CHEMBL259	P32245	Melanocortin receptor 4	92.78%	95.38%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.69%	97.29%
CHEMBL2514	O95665	Neurotensin receptor 2	91.63%	100.00%
CHEMBL249	P25103	Neurokinin 1 receptor	91.42%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.31%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.99%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.20%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	89.70%	90.17%
CHEMBL3837	P07711	Cathepsin L	89.69%	96.61%
CHEMBL236	P41143	Delta opioid receptor	89.42%	99.35%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.35%	97.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.07%	82.69%
CHEMBL2535	P11166	Glucose transporter	87.99%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	87.69%	90.20%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.23%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.10%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.02%	98.33%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	87.01%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.98%	93.00%
CHEMBL230	P35354	Cyclooxygenase-2	86.80%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.49%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.50%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.36%	97.64%
CHEMBL4608	P33032	Melanocortin receptor 5	84.63%	97.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.00%	93.56%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.83%	82.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.26%	97.14%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.88%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.50%	92.88%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.19%	98.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683745
• LOTUS: LTS0123550
• wikiData: Q104945754