(S)-3-ethyl-5,6-dihydroxyphthalide
| Internal ID | 9df5bbac-b3fd-4b8b-a9a6-3e5606f9a0c4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3S)-3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CCC1C2=CC(=C(C=C2C(=O)O1)O)O |
| SMILES (Isomeric) | CC[C@H]1C2=CC(=C(C=C2C(=O)O1)O)O |
| InChI | InChI=1S/C10H10O4/c1-2-9-5-3-7(11)8(12)4-6(5)10(13)14-9/h3-4,9,11-12H,2H2,1H3/t9-/m0/s1 |
| InChI Key | ULGWVUDHZXZJSA-VIFPVBQESA-N |
| Popularity | 1 reference 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 | 1.60 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (S)-3-ethyl-5,6-dihydroxyphthalide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.6651 | 66.51% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7301 | 73.01% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8595 | 85.95% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9660 | 96.60% |
| P-glycoprotein inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein substrate | - | 0.9173 | 91.73% |
| CYP3A4 substrate | - | 0.6109 | 61.09% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8302 | 83.02% |
| CYP3A4 inhibition | - | 0.9294 | 92.94% |
| CYP2C9 inhibition | - | 0.7239 | 72.39% |
| CYP2C19 inhibition | - | 0.6334 | 63.34% |
| CYP2D6 inhibition | - | 0.9598 | 95.98% |
| CYP1A2 inhibition | + | 0.6339 | 63.39% |
| CYP2C8 inhibition | - | 0.8800 | 88.00% |
| CYP inhibitory promiscuity | - | 0.8036 | 80.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4760 | 47.60% |
| Eye corrosion | - | 0.9568 | 95.68% |
| Eye irritation | + | 0.8259 | 82.59% |
| Skin irritation | - | 0.5189 | 51.89% |
| Skin corrosion | - | 0.8637 | 86.37% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6824 | 68.24% |
| Micronuclear | + | 0.7177 | 71.77% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | + | 0.4801 | 48.01% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6254 | 62.54% |
| Acute Oral Toxicity (c) | III | 0.4709 | 47.09% |
| Estrogen receptor binding | - | 0.6430 | 64.30% |
| Androgen receptor binding | - | 0.6587 | 65.87% |
| Thyroid receptor binding | - | 0.5763 | 57.63% |
| Glucocorticoid receptor binding | - | 0.4748 | 47.48% |
| Aromatase binding | - | 0.7687 | 76.87% |
| PPAR gamma | - | 0.7042 | 70.42% |
| Honey bee toxicity | - | 0.9334 | 93.34% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9018 | 90.18% |
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 | 95.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.73% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.36% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.70% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.67% | 85.14% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.65% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.46% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590023 |
| LOTUS | LTS0185837 |
| wikiData | Q105275113 |