(S)-3-ethyl-6-hydroxyphthalide
| Internal ID | 1eceb6dc-1f17-45ed-8dac-9eee42ed5f0f |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-3-ethyl-6-hydroxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CCC1C2=C(C=C(C=C2)O)C(=O)O1 |
| SMILES (Isomeric) | CC[C@H]1C2=C(C=C(C=C2)O)C(=O)O1 |
| InChI | InChI=1S/C10H10O3/c1-2-9-7-4-3-6(11)5-8(7)10(12)13-9/h3-5,9,11H,2H2,1H3/t9-/m0/s1 |
| InChI Key | AIHVXKPMAWGFLZ-VIFPVBQESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H10O3 |
| Molecular Weight | 178.18 g/mol |
| Exact Mass | 178.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (S)-3-ethyl-6-hydroxyphthalide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6487 | 64.87% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6506 | 65.06% |
| OATP2B1 inhibitior | - | 0.8650 | 86.50% |
| OATP1B1 inhibitior | + | 0.8206 | 82.06% |
| OATP1B3 inhibitior | + | 0.9609 | 96.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9590 | 95.90% |
| P-glycoprotein inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein substrate | - | 0.7894 | 78.94% |
| CYP3A4 substrate | - | 0.5495 | 54.95% |
| CYP2C9 substrate | - | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.8232 | 82.32% |
| CYP3A4 inhibition | - | 0.9505 | 95.05% |
| CYP2C9 inhibition | - | 0.6473 | 64.73% |
| CYP2C19 inhibition | - | 0.5964 | 59.64% |
| CYP2D6 inhibition | - | 0.9713 | 97.13% |
| CYP1A2 inhibition | + | 0.7230 | 72.30% |
| CYP2C8 inhibition | - | 0.5766 | 57.66% |
| CYP inhibitory promiscuity | - | 0.8113 | 81.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8419 | 84.19% |
| Carcinogenicity (trinary) | Warning | 0.4562 | 45.62% |
| Eye corrosion | - | 0.8466 | 84.66% |
| Eye irritation | + | 0.8601 | 86.01% |
| Skin irritation | + | 0.5370 | 53.70% |
| Skin corrosion | - | 0.8958 | 89.58% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5793 | 57.93% |
| Micronuclear | + | 0.5058 | 50.58% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.6472 | 64.72% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5948 | 59.48% |
| Acute Oral Toxicity (c) | III | 0.6865 | 68.65% |
| Estrogen receptor binding | - | 0.8378 | 83.78% |
| Androgen receptor binding | - | 0.5463 | 54.63% |
| Thyroid receptor binding | - | 0.6809 | 68.09% |
| Glucocorticoid receptor binding | - | 0.8694 | 86.94% |
| Aromatase binding | - | 0.7914 | 79.14% |
| PPAR gamma | - | 0.5432 | 54.32% |
| Honey bee toxicity | - | 0.9512 | 95.12% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8003 | 80.03% |
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 | 96.76% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.90% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.05% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.86% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.81% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.85% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.63% | 99.23% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.25% | 96.00% |
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 | 38360884 |
| LOTUS | LTS0243589 |
| wikiData | Q104912791 |