2-[7-(Hydroxymethyl)-6-propyl-1-benzofuran-2-yl]propan-2-ol
| Internal ID | a430d45a-bfbb-4e95-af5a-dcabaaf65a72 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 2-[7-(hydroxymethyl)-6-propyl-1-benzofuran-2-yl]propan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-4-5-10-6-7-11-8-13(15(2,3)17)18-14(11)12(10)9-16/h6-8,16-17H,4-5,9H2,1-3H3 |
| InChI Key | HCFKLHOQTVFVFB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 53.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[7-(Hydroxymethyl)-6-propyl-1-benzofuran-2-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-7-hydroxymethyl-6-propyl-1-benzofuran-2-ylpropan-2-ol.jpg "2D Structure of 2-[7-(Hydroxymethyl)-6-propyl-1-benzofuran-2-yl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | + | 0.6828 | 68.28% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6265 | 62.65% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6853 | 68.53% |
| P-glycoprotein inhibitior | - | 0.9171 | 91.71% |
| P-glycoprotein substrate | - | 0.7899 | 78.99% |
| CYP3A4 substrate | - | 0.5764 | 57.64% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.6830 | 68.30% |
| CYP3A4 inhibition | - | 0.7335 | 73.35% |
| CYP2C9 inhibition | - | 0.5393 | 53.93% |
| CYP2C19 inhibition | - | 0.5386 | 53.86% |
| CYP2D6 inhibition | - | 0.8712 | 87.12% |
| CYP1A2 inhibition | - | 0.5200 | 52.00% |
| CYP2C8 inhibition | - | 0.6310 | 63.10% |
| CYP inhibitory promiscuity | + | 0.7297 | 72.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5782 | 57.82% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.7861 | 78.61% |
| Skin irritation | - | 0.8071 | 80.71% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5730 | 57.30% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | - | 0.7571 | 75.71% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7797 | 77.97% |
| Acute Oral Toxicity (c) | III | 0.6394 | 63.94% |
| Estrogen receptor binding | + | 0.5978 | 59.78% |
| Androgen receptor binding | + | 0.7310 | 73.10% |
| Thyroid receptor binding | - | 0.5846 | 58.46% |
| Glucocorticoid receptor binding | + | 0.7731 | 77.31% |
| Aromatase binding | + | 0.5634 | 56.34% |
| PPAR gamma | + | 0.7289 | 72.89% |
| Honey bee toxicity | - | 0.9560 | 95.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9713 | 97.13% |
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 | 96.10% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.31% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.84% | 96.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.82% | 99.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.01% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.59% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.43% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.26% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.14% | 93.65% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.99% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101883284 |
| LOTUS | LTS0016175 |
| wikiData | Q105025667 |