Aeruginosin 205-B

Details

• Internal ID: 2e3ed880-5f21-4e78-8fc6-94d6cd7dc05d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: [(2R)-1-[[(2S,3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-(3,4,5-trihydroxyoxan-2-yl)oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate
• InChI: InChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)(H4,36,37,39)(H,48,49,50)/t20?,21?,22?,23?,24?,25-,26+,27?,28?,29-,33?/m1/s1
• InChI Key: DZCMECJEYSAXKP-LKIYVDNDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₃ClN₆O₁₂S
• Molecular Weight: 805.30 g/mol
• Exact Mass: 804.3130700 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -1.07
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7002	70.02%
Caco-2	-	0.8729	87.29%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4832	48.32%
OATP2B1 inhibitior	-	0.5722	57.22%
OATP1B1 inhibitior	+	0.8405	84.05%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8142	81.42%
P-glycoprotein inhibitior	+	0.7218	72.18%
P-glycoprotein substrate	+	0.8631	86.31%
CYP3A4 substrate	+	0.7438	74.38%
CYP2C9 substrate	-	0.8161	81.61%
CYP2D6 substrate	-	0.8431	84.31%
CYP3A4 inhibition	-	0.6981	69.81%
CYP2C9 inhibition	-	0.7216	72.16%
CYP2C19 inhibition	-	0.6623	66.23%
CYP2D6 inhibition	-	0.8543	85.43%
CYP1A2 inhibition	-	0.7300	73.00%
CYP2C8 inhibition	+	0.6680	66.80%
CYP inhibitory promiscuity	-	0.8638	86.38%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5367	53.67%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.9181	91.81%
Skin irritation	-	0.7537	75.37%
Skin corrosion	-	0.9091	90.91%
Ames mutagenesis	-	0.5378	53.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6451	64.51%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.5030	50.30%
skin sensitisation	-	0.8198	81.98%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8709	87.09%
Acute Oral Toxicity (c)	III	0.5679	56.79%
Estrogen receptor binding	+	0.8214	82.14%
Androgen receptor binding	+	0.6558	65.58%
Thyroid receptor binding	+	0.5427	54.27%
Glucocorticoid receptor binding	+	0.7098	70.98%
Aromatase binding	+	0.6061	60.61%
PPAR gamma	+	0.7872	78.72%
Honey bee toxicity	-	0.6781	67.81%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8906	89.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.86%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.49%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.10%	96.09%
CHEMBL204	P00734	Thrombin	98.91%	96.01%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.59%	85.31%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.23%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.29%	95.56%
CHEMBL5028	O14672	ADAM10	92.59%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.21%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.91%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.07%	97.14%
CHEMBL2514	O95665	Neurotensin receptor 2	89.78%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.52%	90.17%
CHEMBL4072	P07858	Cathepsin B	89.37%	93.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.23%	97.64%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.91%	95.83%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.50%	96.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.93%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.72%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.19%	96.47%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.98%	93.03%
CHEMBL3729	P22748	Carbonic anhydrase IV	85.84%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.17%	95.89%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.13%	94.66%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.94%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.82%	94.45%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.66%	89.67%
CHEMBL2327	P21452	Neurokinin 2 receptor	84.63%	98.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.47%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.28%	93.56%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.15%	96.67%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.84%	88.00%
CHEMBL3891	P07384	Calpain 1	82.67%	93.04%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.22%	95.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.06%	95.58%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.72%	90.24%
CHEMBL3384	Q16512	Protein kinase N1	81.21%	80.71%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.74%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.51%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587179
• LOTUS: LTS0149801
• wikiData: Q77559690