Aeruginosin NOL6

Details

• Internal ID: 186b76a7-ef24-4880-8c17-730fc44271e5
• 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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• InChI: InChI=1S/C37H60N6O10/c1-2-3-4-5-6-9-31(47)42-27(17-22-10-13-25(46)14-11-22)35(51)43-28-19-26(52-36-33(49)32(48)30(21-45)53-36)15-12-23(28)18-29(43)34(50)41-24(20-44)8-7-16-40-37(38)39/h10-11,13-14,23-24,26-30,32-33,36,44-46,48-49H,2-9,12,15-21H2,1H3,(H,41,50)(H,42,47)(H4,38,39,40)/t23-,24?,26?,27-,28-,29-,30?,32?,33?,36?/m0/s1
• InChI Key: CPAIOLGWYVYZPF-FAQOGLRESA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀N₆O₁₀
• Molecular Weight: 748.90 g/mol
• Exact Mass: 748.43709213 g/mol
• Topological Polar Surface Area (TPSA): 263.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 20

Synonyms

• DTXSID201046893

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8689	86.89%
Caco-2	-	0.8802	88.02%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Lysosomes	0.4819	48.19%
OATP2B1 inhibitior	-	0.7158	71.58%
OATP1B1 inhibitior	+	0.8444	84.44%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8627	86.27%
P-glycoprotein inhibitior	+	0.7114	71.14%
P-glycoprotein substrate	+	0.8094	80.94%
CYP3A4 substrate	+	0.7430	74.30%
CYP2C9 substrate	-	0.6237	62.37%
CYP2D6 substrate	-	0.8379	83.79%
CYP3A4 inhibition	-	0.7010	70.10%
CYP2C9 inhibition	-	0.8583	85.83%
CYP2C19 inhibition	-	0.8152	81.52%
CYP2D6 inhibition	-	0.8614	86.14%
CYP1A2 inhibition	-	0.8575	85.75%
CYP2C8 inhibition	+	0.6847	68.47%
CYP inhibitory promiscuity	-	0.9281	92.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5845	58.45%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9183	91.83%
Skin irritation	-	0.7667	76.67%
Skin corrosion	-	0.9255	92.55%
Ames mutagenesis	-	0.6140	61.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.4714	47.14%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8506	85.06%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5536	55.36%
Acute Oral Toxicity (c)	III	0.5873	58.73%
Estrogen receptor binding	+	0.8139	81.39%
Androgen receptor binding	+	0.6245	62.45%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5581	55.81%
Aromatase binding	+	0.6234	62.34%
PPAR gamma	+	0.7430	74.30%
Honey bee toxicity	-	0.7372	73.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5994	59.94%
Fish aquatic toxicity	+	0.8743	87.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.42%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.26%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.00%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.95%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.64%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.34%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.11%	93.10%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.35%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.04%	92.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.54%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	92.60%	91.19%
CHEMBL249	P25103	Neurokinin 1 receptor	92.60%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.37%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.25%	97.21%
CHEMBL2514	O95665	Neurotensin receptor 2	91.98%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.41%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.09%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.86%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.84%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.67%	100.00%
CHEMBL3891	P07384	Calpain 1	87.54%	93.04%
CHEMBL259	P32245	Melanocortin receptor 4	87.40%	95.38%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.15%	82.50%
CHEMBL5255	O00206	Toll-like receptor 4	86.87%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.06%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.23%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.65%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.47%	97.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.11%	96.21%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.75%	98.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.17%	91.71%
CHEMBL2535	P11166	Glucose transporter	83.06%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.02%	96.47%
CHEMBL220	P22303	Acetylcholinesterase	82.93%	94.45%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.87%	82.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.39%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.73%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.38%	96.90%
CHEMBL3837	P07711	Cathepsin L	80.28%	96.61%
CHEMBL4608	P33032	Melanocortin receptor 5	80.09%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683742
• LOTUS: LTS0066748
• wikiData: Q104967404