Aeruginosin 670
| Internal ID | 398e5238-eeee-422e-872b-19837a338624 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-[[3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44Cl2N6O7/c1-14(2)8-21(36-27(43)24(40)11-15-9-18(31)25(41)19(32)10-15)29(45)38-22-13-17(39)6-5-16(22)12-23(38)26(42)35-20-4-3-7-37(28(20)44)30(33)34/h9-10,14,16-17,20-24,28,39-41,44H,3-8,11-13H2,1-2H3,(H3,33,34)(H,35,42)(H,36,43) |
| InChI Key | BWARWHZEWXIALB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44Cl2N6O7 |
| Molecular Weight | 671.60 g/mol |
| Exact Mass | 670.2648532 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| DTXSID701046793 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8929 | 89.29% |
| Caco-2 | - | 0.8712 | 87.12% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4827 | 48.27% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8275 | 82.75% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6325 | 63.25% |
| P-glycoprotein inhibitior | + | 0.6601 | 66.01% |
| P-glycoprotein substrate | + | 0.8676 | 86.76% |
| CYP3A4 substrate | + | 0.7294 | 72.94% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.7929 | 79.29% |
| CYP3A4 inhibition | - | 0.8766 | 87.66% |
| CYP2C9 inhibition | - | 0.7593 | 75.93% |
| CYP2C19 inhibition | - | 0.6790 | 67.90% |
| CYP2D6 inhibition | - | 0.8469 | 84.69% |
| CYP1A2 inhibition | - | 0.8197 | 81.97% |
| CYP2C8 inhibition | + | 0.5716 | 57.16% |
| CYP inhibitory promiscuity | - | 0.9094 | 90.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5748 | 57.48% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6126 | 61.26% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5274 | 52.74% |
| skin sensitisation | - | 0.8368 | 83.68% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9085 | 90.85% |
| Acute Oral Toxicity (c) | III | 0.6085 | 60.85% |
| Estrogen receptor binding | + | 0.8398 | 83.98% |
| Androgen receptor binding | + | 0.7297 | 72.97% |
| Thyroid receptor binding | + | 0.5597 | 55.97% |
| Glucocorticoid receptor binding | + | 0.6854 | 68.54% |
| Aromatase binding | + | 0.7012 | 70.12% |
| PPAR gamma | + | 0.7182 | 71.82% |
| Honey bee toxicity | - | 0.7252 | 72.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5252 | 52.52% |
| Fish aquatic toxicity | + | 0.9124 | 91.24% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.46% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.72% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.24% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.09% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.14% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.02% | 98.10% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.66% | 95.58% |
| CHEMBL238 | Q01959 | Dopamine transporter | 95.62% | 95.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.73% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.62% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.55% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.86% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.39% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.62% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.21% | 91.03% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.06% | 95.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.88% | 97.09% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.77% | 95.52% |
| CHEMBL1801 | P00747 | Plasminogen | 89.61% | 92.44% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 89.43% | 80.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.86% | 85.11% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.77% | 90.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.47% | 96.03% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 87.41% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.04% | 97.14% |
| CHEMBL3691 | Q13822 | Autotaxin | 86.82% | 96.39% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.31% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.93% | 99.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.90% | 95.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.60% | 93.10% |
| CHEMBL5028 | O14672 | ADAM10 | 85.57% | 97.50% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 85.02% | 96.28% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.02% | 96.90% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.92% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.84% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.42% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.78% | 96.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.52% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.45% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.18% | 96.95% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 82.85% | 97.98% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.83% | 95.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.59% | 92.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.47% | 93.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.43% | 98.05% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.29% | 96.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.14% | 85.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.94% | 96.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.93% | 83.10% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.46% | 92.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.14% | 99.35% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 146684710 |
| LOTUS | LTS0051604 |
| wikiData | Q104947087 |