ethyl (2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoate
| Internal ID | 486af825-37fd-44e9-b499-74fd0b3c66d8 |
| Taxonomy | Phenylpropanoids and polyketides > Ochratoxins and related substances |
| IUPAC Name | ethyl (2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/t12?,17-/m0/s1 |
| InChI Key | BPZZWRPHVVDAPT-TYJDENFWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H22ClNO6 |
| Molecular Weight | 431.90 g/mol |
| Exact Mass | 431.1135651 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of ethyl (2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f38573c0-8616-11ee-b4b7-03a8455e72ee.jpg "2D Structure of ethyl (2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9055 | 90.55% |
| Caco-2 | - | 0.8054 | 80.54% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4887 | 48.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8135 | 81.35% |
| P-glycoprotein inhibitior | - | 0.4470 | 44.70% |
| P-glycoprotein substrate | - | 0.6441 | 64.41% |
| CYP3A4 substrate | + | 0.6788 | 67.88% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | + | 0.5261 | 52.61% |
| CYP2C9 inhibition | - | 0.6149 | 61.49% |
| CYP2C19 inhibition | - | 0.5624 | 56.24% |
| CYP2D6 inhibition | - | 0.8716 | 87.16% |
| CYP1A2 inhibition | - | 0.6263 | 62.63% |
| CYP2C8 inhibition | + | 0.4528 | 45.28% |
| CYP inhibitory promiscuity | + | 0.6938 | 69.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7310 | 73.10% |
| Carcinogenicity (trinary) | Danger | 0.4507 | 45.07% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9659 | 96.59% |
| Skin irritation | - | 0.8238 | 82.38% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5788 | 57.88% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7159 | 71.59% |
| skin sensitisation | - | 0.8773 | 87.73% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6601 | 66.01% |
| Acute Oral Toxicity (c) | III | 0.4700 | 47.00% |
| Estrogen receptor binding | + | 0.7132 | 71.32% |
| Androgen receptor binding | + | 0.7653 | 76.53% |
| Thyroid receptor binding | - | 0.6111 | 61.11% |
| Glucocorticoid receptor binding | + | 0.7757 | 77.57% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7620 | 76.20% |
| Honey bee toxicity | - | 0.8086 | 80.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 | 98.32% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.95% | 90.17% |
| CHEMBL240 | Q12809 | HERG | 97.56% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.45% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.90% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.67% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.77% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.45% | 97.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.99% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.40% | 97.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.23% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.16% | 91.19% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.67% | 87.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.54% | 92.67% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.28% | 95.52% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.20% | 85.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.44% | 96.47% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 80.19% | 95.55% |
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 | 23618354 |
| LOTUS | LTS0188489 |
| wikiData | Q77385363 |