Pyrenochaetic acid F
| Internal ID | f5136f42-9f01-43bf-bb3e-c804b6ea768c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 4-(4-acetyloxybutanoyl)-3-methoxy-5-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O6/c1-9-7-11(15(18)19)8-13(20-3)14(9)12(17)5-4-6-21-10(2)16/h7-8H,4-6H2,1-3H3,(H,18,19) |
| InChI Key | WSAZTNNXXIHOMS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O6 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.8248 | 82.48% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9369 | 93.69% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9188 | 91.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7913 | 79.13% |
| P-glycoprotein inhibitior | - | 0.8214 | 82.14% |
| P-glycoprotein substrate | - | 0.7999 | 79.99% |
| CYP3A4 substrate | - | 0.5375 | 53.75% |
| CYP2C9 substrate | + | 0.6243 | 62.43% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8760 | 87.60% |
| CYP2C9 inhibition | - | 0.7883 | 78.83% |
| CYP2C19 inhibition | - | 0.7180 | 71.80% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | - | 0.6403 | 64.03% |
| CYP2C8 inhibition | + | 0.5590 | 55.90% |
| CYP inhibitory promiscuity | - | 0.9321 | 93.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7053 | 70.53% |
| Carcinogenicity (trinary) | Non-required | 0.7343 | 73.43% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | + | 0.5763 | 57.63% |
| Skin irritation | - | 0.8313 | 83.13% |
| Skin corrosion | - | 0.9810 | 98.10% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7314 | 73.14% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5815 | 58.15% |
| skin sensitisation | - | 0.8410 | 84.10% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5250 | 52.50% |
| Acute Oral Toxicity (c) | III | 0.7257 | 72.57% |
| Estrogen receptor binding | + | 0.8053 | 80.53% |
| Androgen receptor binding | - | 0.6144 | 61.44% |
| Thyroid receptor binding | - | 0.5765 | 57.65% |
| Glucocorticoid receptor binding | - | 0.4912 | 49.12% |
| Aromatase binding | - | 0.5188 | 51.88% |
| PPAR gamma | + | 0.5754 | 57.54% |
| Honey bee toxicity | - | 0.9489 | 94.89% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9084 | 90.84% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.36% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.96% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.94% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.60% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.66% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.73% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.98% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.86% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.22% | 98.95% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.12% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.63% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.21% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583274 |
| LOTUS | LTS0251611 |
| wikiData | Q75058393 |