Aeruginosin GE642
| Internal ID | 8ef88ae0-de89-4b95-88e2-727f1d0061fb |
| 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,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-1-[(2R)-2-[[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
| SMILES (Canonical) | CC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)O)NC(=O)C(CC3=CC(=C(C(=C3)Cl)O)Cl)O |
| SMILES (Isomeric) | CC(C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)O)NC(=O)[C@@H](CC3=CC(=C(C(=C3)Cl)O)Cl)O |
| InChI | InChI=1S/C28H42Cl2N6O6/c1-14(2)23(35-26(41)22(38)11-15-9-18(29)24(39)19(30)10-15)27(42)36-20-13-17(37)6-5-16(20)12-21(36)25(40)33-7-3-4-8-34-28(31)32/h9-10,14,16-17,20-23,37-39H,3-8,11-13H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t16-,17+,20-,21-,22+,23+/m0/s1 |
| InChI Key | RJHHUDDUXVNIOD-LILNBFRISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H42Cl2N6O6 |
| Molecular Weight | 629.60 g/mol |
| Exact Mass | 628.2542885 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| DTXSID801046627 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9631 | 96.31% |
| Caco-2 | - | 0.8520 | 85.20% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6210 | 62.10% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8176 | 81.76% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6788 | 67.88% |
| P-glycoprotein inhibitior | + | 0.6494 | 64.94% |
| P-glycoprotein substrate | + | 0.8726 | 87.26% |
| CYP3A4 substrate | + | 0.7249 | 72.49% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.7656 | 76.56% |
| CYP3A4 inhibition | + | 0.5142 | 51.42% |
| CYP2C9 inhibition | - | 0.7465 | 74.65% |
| CYP2C19 inhibition | - | 0.6355 | 63.55% |
| CYP2D6 inhibition | - | 0.8430 | 84.30% |
| CYP1A2 inhibition | - | 0.7793 | 77.93% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7784 | 77.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7610 | 76.10% |
| Carcinogenicity (trinary) | Non-required | 0.5770 | 57.70% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9374 | 93.74% |
| Skin irritation | - | 0.7587 | 75.87% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4063 | 40.63% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5611 | 56.11% |
| skin sensitisation | - | 0.8441 | 84.41% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8876 | 88.76% |
| Acute Oral Toxicity (c) | III | 0.6286 | 62.86% |
| Estrogen receptor binding | + | 0.7631 | 76.31% |
| Androgen receptor binding | + | 0.7057 | 70.57% |
| Thyroid receptor binding | + | 0.5439 | 54.39% |
| Glucocorticoid receptor binding | + | 0.6102 | 61.02% |
| Aromatase binding | + | 0.6232 | 62.32% |
| PPAR gamma | + | 0.6450 | 64.50% |
| Honey bee toxicity | - | 0.7809 | 78.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8392 | 83.92% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.63% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 99.48% | 96.01% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.37% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.44% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.96% | 83.82% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.53% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.37% | 90.71% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 95.09% | 95.34% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 94.18% | 88.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.25% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.41% | 97.21% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.65% | 100.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 90.87% | 95.52% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.75% | 90.24% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.32% | 95.58% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.68% | 96.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.56% | 90.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.38% | 95.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.33% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 87.99% | 80.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.97% | 85.11% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 87.56% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.56% | 91.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.50% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.37% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.03% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 86.93% | 97.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.86% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.74% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.60% | 97.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.58% | 89.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.09% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.92% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.77% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.36% | 94.66% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.82% | 96.90% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 84.57% | 96.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.37% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.20% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.46% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.25% | 99.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.07% | 85.31% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 82.92% | 83.65% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.82% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.80% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.60% | 97.23% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 81.47% | 97.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.14% | 88.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139583661 |
| LOTUS | LTS0185422 |
| wikiData | Q75065176 |