Talaraculone E
| Internal ID | e24be0fb-28ea-47b1-a75d-089bb8bac287 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(7S,8S,8aS)-3-(dimethoxymethyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O9/c1-10-5-12(22)8-14(23)17(10)19(25)30-18-13-9-29-15(20(27-3)28-4)6-11(13)7-16(24)21(18,2)26/h5-8,13,18,20,22-23,26H,9H2,1-4H3/t13-,18+,21-/m1/s1 |
| InChI Key | BAEBOEILJIPDEA-LZHZSBQWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24O9 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Talaraculone E |
| BDBM50456749 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8971 | 89.71% |
| Caco-2 | - | 0.6364 | 63.64% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6356 | 63.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8844 | 88.44% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5990 | 59.90% |
| P-glycoprotein inhibitior | - | 0.5093 | 50.93% |
| P-glycoprotein substrate | - | 0.6109 | 61.09% |
| CYP3A4 substrate | + | 0.6493 | 64.93% |
| CYP2C9 substrate | - | 0.8124 | 81.24% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | - | 0.7897 | 78.97% |
| CYP2C9 inhibition | + | 0.5306 | 53.06% |
| CYP2C19 inhibition | - | 0.5549 | 55.49% |
| CYP2D6 inhibition | - | 0.8017 | 80.17% |
| CYP1A2 inhibition | + | 0.6609 | 66.09% |
| CYP2C8 inhibition | + | 0.6296 | 62.96% |
| CYP inhibitory promiscuity | + | 0.6011 | 60.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5403 | 54.03% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.6911 | 69.11% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5733 | 57.33% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7954 | 79.54% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.3941 | 39.41% |
| Estrogen receptor binding | + | 0.8647 | 86.47% |
| Androgen receptor binding | + | 0.7266 | 72.66% |
| Thyroid receptor binding | + | 0.5849 | 58.49% |
| Glucocorticoid receptor binding | + | 0.7689 | 76.89% |
| Aromatase binding | + | 0.6079 | 60.79% |
| PPAR gamma | + | 0.6678 | 66.78% |
| Honey bee toxicity | - | 0.7397 | 73.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9627 | 96.27% |
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 | 99.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.40% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.20% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.79% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.64% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.20% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.75% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.25% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.42% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.88% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.04% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.58% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.56% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.89% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.83% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.58% | 94.73% |
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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| PubChem | 139589752 |
| LOTUS | LTS0041661 |
| wikiData | Q104922126 |