5-(Hydroxymethyl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-ol
| Internal ID | 2550c71c-af2c-4fe5-be22-eeadb8055646 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | 5-(hydroxymethyl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-ol |
| SMILES (Canonical) | CC(=C)C1C(C2=C(O1)C=CC(=C2)CO)O |
| SMILES (Isomeric) | CC(=C)C1C(C2=C(O1)C=CC(=C2)CO)O |
| InChI | InChI=1S/C12H14O3/c1-7(2)12-11(14)9-5-8(6-13)3-4-10(9)15-12/h3-5,11-14H,1,6H2,2H3 |
| InChI Key | NWYPFWXOFUSSGS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.7099 | 70.99% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6583 | 65.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8707 | 87.07% |
| P-glycoprotein inhibitior | - | 0.9301 | 93.01% |
| P-glycoprotein substrate | - | 0.7616 | 76.16% |
| CYP3A4 substrate | - | 0.5863 | 58.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3963 | 39.63% |
| CYP3A4 inhibition | - | 0.8025 | 80.25% |
| CYP2C9 inhibition | - | 0.5263 | 52.63% |
| CYP2C19 inhibition | + | 0.5201 | 52.01% |
| CYP2D6 inhibition | - | 0.9145 | 91.45% |
| CYP1A2 inhibition | + | 0.8579 | 85.79% |
| CYP2C8 inhibition | - | 0.8101 | 81.01% |
| CYP inhibitory promiscuity | + | 0.9115 | 91.15% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9208 | 92.08% |
| Carcinogenicity (trinary) | Non-required | 0.5355 | 53.55% |
| Eye corrosion | - | 0.9564 | 95.64% |
| Eye irritation | + | 0.6564 | 65.64% |
| Skin irritation | - | 0.5906 | 59.06% |
| Skin corrosion | - | 0.8616 | 86.16% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6487 | 64.87% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6022 | 60.22% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6785 | 67.85% |
| Acute Oral Toxicity (c) | III | 0.5696 | 56.96% |
| Estrogen receptor binding | - | 0.7305 | 73.05% |
| Androgen receptor binding | - | 0.6876 | 68.76% |
| Thyroid receptor binding | - | 0.6149 | 61.49% |
| Glucocorticoid receptor binding | - | 0.7152 | 71.52% |
| Aromatase binding | - | 0.6368 | 63.68% |
| PPAR gamma | - | 0.7515 | 75.15% |
| Honey bee toxicity | - | 0.8387 | 83.87% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9184 | 91.84% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.28% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.60% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.53% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.43% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.83% | 99.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.95% | 89.44% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.11% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85092727 |
| LOTUS | LTS0026002 |
| wikiData | Q105186865 |