Aeruginosamide B
| Internal ID | 5f2da8a9-cf53-4e51-92a2-a2ca0ae0a9f5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | methyl 2-[1-[(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate |
| SMILES (Canonical) | CC(C)(C=C)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C4=NC(=CS4)C(=O)OC |
| SMILES (Isomeric) | CC(C)(C=C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N3CCCC3C4=NC(=CS4)C(=O)OC |
| InChI | InChI=1S/C32H38N4O4S/c1-5-32(2,3)35-24(19-22-13-8-6-9-14-22)28(37)33-25(20-23-15-10-7-11-16-23)30(38)36-18-12-17-27(36)29-34-26(21-41-29)31(39)40-4/h5-11,13-16,21,24-25,27,35H,1,12,17-20H2,2-4H3,(H,33,37)/t24-,25-,27?/m0/s1 |
| InChI Key | JQFBTQXBHCKSHR-MVAOMIMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H38N4O4S |
| Molecular Weight | 574.70 g/mol |
| Exact Mass | 574.26137688 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| DTXSID801335606 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6468 | 64.68% |
| Caco-2 | - | 0.8547 | 85.47% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7003 | 70.03% |
| OATP2B1 inhibitior | - | 0.5739 | 57.39% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.8468 | 84.68% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9967 | 99.67% |
| P-glycoprotein inhibitior | + | 0.8450 | 84.50% |
| P-glycoprotein substrate | + | 0.6668 | 66.68% |
| CYP3A4 substrate | + | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 0.5850 | 58.50% |
| CYP2D6 substrate | - | 0.8230 | 82.30% |
| CYP3A4 inhibition | + | 0.9546 | 95.46% |
| CYP2C9 inhibition | + | 0.5546 | 55.46% |
| CYP2C19 inhibition | + | 0.7461 | 74.61% |
| CYP2D6 inhibition | - | 0.8814 | 88.14% |
| CYP1A2 inhibition | - | 0.7350 | 73.50% |
| CYP2C8 inhibition | + | 0.6140 | 61.40% |
| CYP inhibitory promiscuity | + | 0.7188 | 71.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6272 | 62.72% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | - | 0.7805 | 78.05% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8723 | 87.23% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6874 | 68.74% |
| skin sensitisation | - | 0.8519 | 85.19% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6490 | 64.90% |
| Acute Oral Toxicity (c) | III | 0.6245 | 62.45% |
| Estrogen receptor binding | + | 0.7699 | 76.99% |
| Androgen receptor binding | + | 0.6090 | 60.90% |
| Thyroid receptor binding | + | 0.5927 | 59.27% |
| Glucocorticoid receptor binding | + | 0.7585 | 75.85% |
| Aromatase binding | - | 0.5180 | 51.80% |
| PPAR gamma | + | 0.6894 | 68.94% |
| Honey bee toxicity | - | 0.8644 | 86.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 99.36% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.57% | 98.33% |
| CHEMBL240 | Q12809 | HERG | 97.32% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.41% | 97.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.83% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.32% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.58% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.92% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.88% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.85% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.98% | 97.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.58% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.66% | 93.33% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.33% | 87.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.17% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 155802134 |
| LOTUS | LTS0170728 |
| wikiData | Q104203002 |