7-(Hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6-(3-hydroxyprop-1-enyl)-1-benzofuran-3-one
| Internal ID | ad36cdc8-536b-4010-8078-c0cd59da69fd |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6-(3-hydroxyprop-1-enyl)-1-benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O5/c1-15(2,19)14-12(18)10-6-5-9(4-3-7-16)11(8-17)13(10)20-14/h3-6,14,16-17,19H,7-8H2,1-2H3 |
| InChI Key | IIVJWMBFJRFAPI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | - | 0.5125 | 51.25% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7776 | 77.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8050 | 80.50% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6155 | 61.55% |
| P-glycoprotein inhibitior | - | 0.9053 | 90.53% |
| P-glycoprotein substrate | - | 0.8277 | 82.77% |
| CYP3A4 substrate | + | 0.5328 | 53.28% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8160 | 81.60% |
| CYP3A4 inhibition | - | 0.7859 | 78.59% |
| CYP2C9 inhibition | - | 0.5570 | 55.70% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8607 | 86.07% |
| CYP1A2 inhibition | + | 0.7265 | 72.65% |
| CYP2C8 inhibition | - | 0.7888 | 78.88% |
| CYP inhibitory promiscuity | + | 0.7092 | 70.92% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5346 | 53.46% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.8660 | 86.60% |
| Skin irritation | - | 0.6863 | 68.63% |
| Skin corrosion | - | 0.8890 | 88.90% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7308 | 73.08% |
| Micronuclear | - | 0.5060 | 50.60% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6833 | 68.33% |
| Acute Oral Toxicity (c) | III | 0.6010 | 60.10% |
| Estrogen receptor binding | + | 0.5625 | 56.25% |
| Androgen receptor binding | + | 0.5410 | 54.10% |
| Thyroid receptor binding | - | 0.5245 | 52.45% |
| Glucocorticoid receptor binding | + | 0.6551 | 65.51% |
| Aromatase binding | + | 0.5658 | 56.58% |
| PPAR gamma | + | 0.7747 | 77.47% |
| Honey bee toxicity | - | 0.9184 | 91.84% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9014 | 90.14% |
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 | 94.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.88% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.63% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.12% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.67% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.50% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.23% | 86.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.85% | 97.25% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.73% | 98.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.97% | 99.17% |
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 | 75224858 |
| LOTUS | LTS0114487 |
| wikiData | Q105113783 |