Pestalic acid E
| Internal ID | 431a182d-48a3-426a-a21c-9c2d02537fb1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids |
| IUPAC Name | (E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O6/c1-3-4-5-6-7-8-13-14(11-20)15(21)17-19(25-17,16(13)22)10-9-12(2)18(23)24/h7-9,17,20H,3-6,10-11H2,1-2H3,(H,23,24)/b8-7+,12-9+/t17-,19+/m1/s1 |
| InChI Key | UJNVMSXVUCFBMB-SLHMXGKOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| CHEMBL4524566 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9153 | 91.53% |
| Caco-2 | - | 0.5341 | 53.41% |
| Blood Brain Barrier | + | 0.6281 | 62.81% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7466 | 74.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7547 | 75.47% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6208 | 62.08% |
| BSEP inhibitior | - | 0.5724 | 57.24% |
| P-glycoprotein inhibitior | - | 0.8101 | 81.01% |
| P-glycoprotein substrate | - | 0.7386 | 73.86% |
| CYP3A4 substrate | + | 0.5673 | 56.73% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8916 | 89.16% |
| CYP3A4 inhibition | - | 0.5917 | 59.17% |
| CYP2C9 inhibition | - | 0.8007 | 80.07% |
| CYP2C19 inhibition | - | 0.8487 | 84.87% |
| CYP2D6 inhibition | - | 0.8908 | 89.08% |
| CYP1A2 inhibition | - | 0.7820 | 78.20% |
| CYP2C8 inhibition | - | 0.6633 | 66.33% |
| CYP inhibitory promiscuity | - | 0.9064 | 90.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5728 | 57.28% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | - | 0.5589 | 55.89% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5321 | 53.21% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8106 | 81.06% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6024 | 60.24% |
| Acute Oral Toxicity (c) | III | 0.5769 | 57.69% |
| Estrogen receptor binding | + | 0.5358 | 53.58% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6044 | 60.44% |
| Aromatase binding | - | 0.5993 | 59.93% |
| PPAR gamma | + | 0.7655 | 76.55% |
| Honey bee toxicity | - | 0.9419 | 94.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6260 | 62.60% |
| Fish aquatic toxicity | + | 0.9554 | 95.54% |
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 | 96.28% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.63% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.84% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.90% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.76% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.28% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.97% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.95% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.35% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.15% | 91.19% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.13% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.24% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590833 |
| LOTUS | LTS0219341 |
| wikiData | Q105274056 |