2,3,4-Trimethyl-5,7-dihydroxy-2,3-dihydrobenzofuran
| Internal ID | 5edb44ba-7291-47fc-9620-d7301c2050f5 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | 2,3,4-trimethyl-2,3-dihydro-1-benzofuran-5,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-5-7(3)14-11-9(13)4-8(12)6(2)10(5)11/h4-5,7,12-13H,1-3H3 |
| InChI Key | SASOPTOEUQXKMB-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 2,3,4-trimethyl-2,3-dihydro-1-benzofuran-5,7-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.6898 | 68.98% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5893 | 58.93% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9709 | 97.09% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.8851 | 88.51% |
| CYP3A4 substrate | - | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 0.7698 | 76.98% |
| CYP2D6 substrate | + | 0.4054 | 40.54% |
| CYP3A4 inhibition | - | 0.8852 | 88.52% |
| CYP2C9 inhibition | - | 0.7757 | 77.57% |
| CYP2C19 inhibition | - | 0.7538 | 75.38% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | + | 0.9286 | 92.86% |
| CYP2C8 inhibition | - | 0.8342 | 83.42% |
| CYP inhibitory promiscuity | + | 0.7487 | 74.87% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4647 | 46.47% |
| Eye corrosion | - | 0.8753 | 87.53% |
| Eye irritation | + | 0.6027 | 60.27% |
| Skin irritation | + | 0.5289 | 52.89% |
| Skin corrosion | - | 0.7651 | 76.51% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5777 | 57.77% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5315 | 53.15% |
| skin sensitisation | + | 0.5451 | 54.51% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8464 | 84.64% |
| Acute Oral Toxicity (c) | III | 0.6648 | 66.48% |
| Estrogen receptor binding | + | 0.5645 | 56.45% |
| Androgen receptor binding | + | 0.6210 | 62.10% |
| Thyroid receptor binding | + | 0.5794 | 57.94% |
| Glucocorticoid receptor binding | - | 0.5211 | 52.11% |
| Aromatase binding | - | 0.7489 | 74.89% |
| PPAR gamma | - | 0.5167 | 51.67% |
| Honey bee toxicity | - | 0.9619 | 96.19% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7497 | 74.97% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.93% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.35% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.99% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.25% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.03% | 86.33% |
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 | 22297348 |
| LOTUS | LTS0139256 |
| wikiData | Q104197119 |