(3R)-3,5,7-trihydroxy-4,6-dimethyl-3H-2-benzofuran-1-one
| Internal ID | 66ae754f-aafb-4804-bae0-6bf55e355e18 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-3,5,7-trihydroxy-4,6-dimethyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O5/c1-3-5-6(10(14)15-9(5)13)8(12)4(2)7(3)11/h9,11-13H,1-2H3/t9-/m1/s1 |
| InChI Key | PFCYMPUHJWNPJI-SECBINFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H10O5 |
| Molecular Weight | 210.18 g/mol |
| Exact Mass | 210.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.8567 | 85.67% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6726 | 67.26% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8065 | 80.65% |
| OATP1B3 inhibitior | + | 0.8955 | 89.55% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9644 | 96.44% |
| P-glycoprotein inhibitior | - | 0.9102 | 91.02% |
| P-glycoprotein substrate | - | 0.9500 | 95.00% |
| CYP3A4 substrate | - | 0.6093 | 60.93% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8678 | 86.78% |
| CYP3A4 inhibition | - | 0.6555 | 65.55% |
| CYP2C9 inhibition | - | 0.6142 | 61.42% |
| CYP2C19 inhibition | - | 0.7237 | 72.37% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | + | 0.7191 | 71.91% |
| CYP2C8 inhibition | - | 0.9631 | 96.31% |
| CYP inhibitory promiscuity | - | 0.5540 | 55.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6250 | 62.50% |
| Eye corrosion | - | 0.9129 | 91.29% |
| Eye irritation | + | 0.6079 | 60.79% |
| Skin irritation | + | 0.5103 | 51.03% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7780 | 77.80% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.6412 | 64.12% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6345 | 63.45% |
| Acute Oral Toxicity (c) | III | 0.4815 | 48.15% |
| Estrogen receptor binding | - | 0.5271 | 52.71% |
| Androgen receptor binding | - | 0.6011 | 60.11% |
| Thyroid receptor binding | - | 0.5687 | 56.87% |
| Glucocorticoid receptor binding | - | 0.5688 | 56.88% |
| Aromatase binding | - | 0.6951 | 69.51% |
| PPAR gamma | - | 0.5962 | 59.62% |
| Honey bee toxicity | - | 0.9594 | 95.94% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9278 | 92.78% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.17% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.90% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.10% | 98.95% |
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 | 163050271 |
| LOTUS | LTS0105914 |
| wikiData | Q105207654 |