[1-Hydroxy-3-(5-oxofuran-2-ylidene)propan-2-yl] benzoate
| Internal ID | bf933d43-ec49-48fb-8119-d1b94bb7e8ca |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [1-hydroxy-3-(5-oxofuran-2-ylidene)propan-2-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H12O5/c15-9-12(8-11-6-7-13(16)18-11)19-14(17)10-4-2-1-3-5-10/h1-8,12,15H,9H2 |
| InChI Key | RXWCXJMKRXURJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H12O5 |
| Molecular Weight | 260.24 g/mol |
| Exact Mass | 260.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [1-Hydroxy-3-(5-oxofuran-2-ylidene)propan-2-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1-hydroxy-3-5-oxofuran-2-ylidenepropan-2-yl-benzoate.jpg "2D Structure of [1-Hydroxy-3-(5-oxofuran-2-ylidene)propan-2-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | - | 0.6533 | 65.33% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8057 | 80.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8238 | 82.38% |
| P-glycoprotein inhibitior | - | 0.9453 | 94.53% |
| P-glycoprotein substrate | - | 0.9470 | 94.70% |
| CYP3A4 substrate | - | 0.5845 | 58.45% |
| CYP2C9 substrate | + | 0.5876 | 58.76% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.9318 | 93.18% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.8065 | 80.65% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.6066 | 60.66% |
| CYP2C8 inhibition | - | 0.6136 | 61.36% |
| CYP inhibitory promiscuity | - | 0.7077 | 70.77% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8971 | 89.71% |
| Carcinogenicity (trinary) | Non-required | 0.5522 | 55.22% |
| Eye corrosion | - | 0.9320 | 93.20% |
| Eye irritation | + | 0.7150 | 71.50% |
| Skin irritation | - | 0.6444 | 64.44% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7307 | 73.07% |
| Micronuclear | - | 0.6041 | 60.41% |
| Hepatotoxicity | - | 0.5894 | 58.94% |
| skin sensitisation | - | 0.6873 | 68.73% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4507 | 45.07% |
| Acute Oral Toxicity (c) | III | 0.6003 | 60.03% |
| Estrogen receptor binding | + | 0.7613 | 76.13% |
| Androgen receptor binding | - | 0.7350 | 73.50% |
| Thyroid receptor binding | - | 0.7856 | 78.56% |
| Glucocorticoid receptor binding | - | 0.7971 | 79.71% |
| Aromatase binding | - | 0.5259 | 52.59% |
| PPAR gamma | + | 0.5222 | 52.22% |
| Honey bee toxicity | - | 0.9085 | 90.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7262 | 72.62% |
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 | 92.57% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.86% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.12% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.64% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.64% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.26% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.33% | 83.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.15% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85622875 |
| LOTUS | LTS0252524 |
| wikiData | Q105247323 |