Promysalin
| Internal ID | 3e1eed9d-7c70-4bbd-a271-a5b7202e32fa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40N2O6/c1-2-3-4-6-12-19(13-7-5-8-17-23(30)24(27)31)34-26(33)21-15-11-18-28(21)25(32)20-14-9-10-16-22(20)29/h9-10,14,16,19,21,23,29-30H,2-8,11-13,15,17-18H2,1H3,(H2,27,31)/t19?,21-,23?/m0/s1 |
| InChI Key | WMHMGPUINRVYES-SWCONJRYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C26H40N2O6 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.28863700 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| CHEBI:171658 |
| (14-amino-13-hydroxy-14-oxotetradecan-7-yl) (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7677 | 76.77% |
| Caco-2 | - | 0.8397 | 83.97% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7295 | 72.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8048 | 80.48% |
| P-glycoprotein inhibitior | + | 0.5878 | 58.78% |
| P-glycoprotein substrate | + | 0.6676 | 66.76% |
| CYP3A4 substrate | + | 0.6432 | 64.32% |
| CYP2C9 substrate | - | 0.8200 | 82.00% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.8642 | 86.42% |
| CYP2C9 inhibition | - | 0.9192 | 91.92% |
| CYP2C19 inhibition | - | 0.8340 | 83.40% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.8440 | 84.40% |
| CYP2C8 inhibition | + | 0.4798 | 47.98% |
| CYP inhibitory promiscuity | - | 0.9537 | 95.37% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6388 | 63.88% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9499 | 94.99% |
| Skin irritation | - | 0.7941 | 79.41% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.7891 | 78.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4852 | 48.52% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5166 | 51.66% |
| skin sensitisation | - | 0.8902 | 89.02% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7075 | 70.75% |
| Acute Oral Toxicity (c) | III | 0.7123 | 71.23% |
| Estrogen receptor binding | + | 0.6821 | 68.21% |
| Androgen receptor binding | + | 0.6492 | 64.92% |
| Thyroid receptor binding | - | 0.5297 | 52.97% |
| Glucocorticoid receptor binding | + | 0.6247 | 62.47% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5103 | 51.03% |
| Honey bee toxicity | - | 0.9249 | 92.49% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6791 | 67.91% |
| Fish aquatic toxicity | + | 0.9246 | 92.46% |
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 | 98.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.74% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.47% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.20% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.52% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.71% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 91.60% | 91.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.29% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.05% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.92% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.74% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.02% | 89.63% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.00% | 98.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.27% | 92.86% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.64% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.51% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.22% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.46% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.86% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.50% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.29% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122380159 |
| LOTUS | LTS0035317 |
| wikiData | Q105308577 |