Aeruginosin KT650

Details

• Internal ID: 05b6f62f-ec90-4e82-9021-b13daae7cfc3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: [(2R)-1-[[(2R)-1-[(2R,3aR,6R,7aR)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate
• SMILES (Canonical): CC(=O)OC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N3C4CC(CCC4CC3C(=O)NCCCCN=C(N)N)O
• SMILES (Isomeric): CC(=O)O[C@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N3[C@@H]4C[C@@H](CC[C@@H]4C[C@@H]3C(=O)NCCCCN=C(N)N)O
• InChI: InChI=1S/C34H46N6O7/c1-21(41)47-30(18-23-9-12-25(42)13-10-23)32(45)39-27(17-22-7-3-2-4-8-22)33(46)40-28-20-26(43)14-11-24(28)19-29(40)31(44)37-15-5-6-16-38-34(35)36/h2-4,7-10,12-13,24,26-30,42-43H,5-6,11,14-20H2,1H3,(H,37,44)(H,39,45)(H4,35,36,38)/t24-,26-,27-,28-,29-,30-/m1/s1
• InChI Key: HUKJPWVQXNHUJQ-HMDGCWDXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₆N₆O₇
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.34279783 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.89
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 14

Synonyms

• Aeruginosin KT 650
• CHEMBL2011688
• DTXSID201335272
• 1357382-06-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8152	81.52%
Caco-2	-	0.8777	87.77%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5960	59.60%
OATP2B1 inhibitior	-	0.7101	71.01%
OATP1B1 inhibitior	+	0.8531	85.31%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9629	96.29%
P-glycoprotein inhibitior	+	0.7718	77.18%
P-glycoprotein substrate	+	0.9004	90.04%
CYP3A4 substrate	+	0.7340	73.40%
CYP2C9 substrate	-	0.6047	60.47%
CYP2D6 substrate	-	0.7801	78.01%
CYP3A4 inhibition	-	0.5342	53.42%
CYP2C9 inhibition	-	0.8053	80.53%
CYP2C19 inhibition	-	0.7418	74.18%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.8669	86.69%
CYP2C8 inhibition	+	0.6126	61.26%
CYP inhibitory promiscuity	-	0.7206	72.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5902	59.02%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9399	93.99%
Skin irritation	-	0.7752	77.52%
Skin corrosion	-	0.9352	93.52%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3737	37.37%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.6089	60.89%
skin sensitisation	-	0.8787	87.87%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7216	72.16%
Acute Oral Toxicity (c)	III	0.6338	63.38%
Estrogen receptor binding	+	0.7884	78.84%
Androgen receptor binding	+	0.7358	73.58%
Thyroid receptor binding	+	0.5212	52.12%
Glucocorticoid receptor binding	+	0.6609	66.09%
Aromatase binding	+	0.5408	54.08%
PPAR gamma	+	0.7589	75.89%
Honey bee toxicity	-	0.7232	72.32%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7747	77.47%

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%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.21%	96.09%
CHEMBL204	P00734	Thrombin	98.03%	96.01%
CHEMBL4040	P28482	MAP kinase ERK2	97.81%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.58%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.96%	97.21%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.56%	96.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.38%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	93.27%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.08%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.69%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.47%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.29%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.23%	95.56%
CHEMBL2514	O95665	Neurotensin receptor 2	91.22%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.06%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.33%	91.19%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.59%	91.81%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.64%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.61%	82.69%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.09%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.18%	97.14%
CHEMBL5028	O14672	ADAM10	84.90%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.85%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.31%	89.67%
CHEMBL1255126	O15151	Protein Mdm4	83.71%	90.20%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.21%	97.09%
CHEMBL3837	P07711	Cathepsin L	83.18%	96.61%
CHEMBL5646	Q6L5J4	FML2_HUMAN	83.12%	100.00%
CHEMBL3891	P07384	Calpain 1	83.10%	93.04%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.92%	96.25%
CHEMBL2535	P11166	Glucose transporter	82.84%	98.75%
CHEMBL2327	P21452	Neurokinin 2 receptor	82.82%	98.89%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.08%	97.53%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57333041
• LOTUS: LTS0064689
• wikiData: Q77513898