(S)-3-ethyl-6,7-dihydroxyphthalide
| Internal ID | 4e4b3f0c-aaf0-470a-934d-5f06f903ed3e |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O4/c1-2-7-5-3-4-6(11)9(12)8(5)10(13)14-7/h3-4,7,11-12H,2H2,1H3/t7-/m0/s1 |
| InChI Key | DMJVRDSZDKSVDH-ZETCQYMHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL4160948 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | - | 0.7149 | 71.49% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6806 | 68.06% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8860 | 88.60% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9579 | 95.79% |
| P-glycoprotein inhibitior | - | 0.9749 | 97.49% |
| P-glycoprotein substrate | - | 0.9105 | 91.05% |
| CYP3A4 substrate | - | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 0.5482 | 54.82% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.9348 | 93.48% |
| CYP2C9 inhibition | - | 0.7803 | 78.03% |
| CYP2C19 inhibition | - | 0.6366 | 63.66% |
| CYP2D6 inhibition | - | 0.9658 | 96.58% |
| CYP1A2 inhibition | + | 0.6207 | 62.07% |
| CYP2C8 inhibition | - | 0.7194 | 71.94% |
| CYP inhibitory promiscuity | - | 0.8223 | 82.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5035 | 50.35% |
| Eye corrosion | - | 0.9637 | 96.37% |
| Eye irritation | + | 0.6529 | 65.29% |
| Skin irritation | - | 0.5381 | 53.81% |
| Skin corrosion | - | 0.8938 | 89.38% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7196 | 71.96% |
| Micronuclear | + | 0.7477 | 74.77% |
| Hepatotoxicity | + | 0.6137 | 61.37% |
| skin sensitisation | - | 0.5336 | 53.36% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6541 | 65.41% |
| Acute Oral Toxicity (c) | IV | 0.4296 | 42.96% |
| Estrogen receptor binding | - | 0.5158 | 51.58% |
| Androgen receptor binding | + | 0.5805 | 58.05% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5633 | 56.33% |
| Aromatase binding | - | 0.8906 | 89.06% |
| PPAR gamma | + | 0.5438 | 54.38% |
| Honey bee toxicity | - | 0.9674 | 96.74% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8899 | 88.99% |
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 | 96.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.10% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.83% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.18% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.53% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.77% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.79% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590022 |
| LOTUS | LTS0130160 |
| wikiData | Q104985125 |