Talaraculone F
| Internal ID | 431de3fc-dca7-4b4b-9d36-5800620fca73 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(7S,8S)-7-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-6-oxo-8H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2C3=COC(=CC3=CC(=O)C2(C)O)C=CCO)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)O[C@H]2C3=COC(=CC3=CC(=O)[C@@]2(C)O)/C=C/CO)O)O |
| InChI | InChI=1S/C21H20O8/c1-11-6-13(23)9-16(24)18(11)20(26)29-19-15-10-28-14(4-3-5-22)7-12(15)8-17(25)21(19,2)27/h3-4,6-10,19,22-24,27H,5H2,1-2H3/b4-3+/t19-,21+/m0/s1 |
| InChI Key | QKNQKIUAUKALFY-AWJROHARSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O8 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| Talaraculone F |
| BDBM50456746 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9308 | 93.08% |
| Caco-2 | - | 0.6769 | 67.69% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7007 | 70.07% |
| OATP2B1 inhibitior | - | 0.5730 | 57.30% |
| OATP1B1 inhibitior | + | 0.8205 | 82.05% |
| OATP1B3 inhibitior | + | 0.9042 | 90.42% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7040 | 70.40% |
| P-glycoprotein inhibitior | - | 0.5898 | 58.98% |
| P-glycoprotein substrate | - | 0.6445 | 64.45% |
| CYP3A4 substrate | + | 0.6821 | 68.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.8001 | 80.01% |
| CYP2C9 inhibition | + | 0.6090 | 60.90% |
| CYP2C19 inhibition | - | 0.5275 | 52.75% |
| CYP2D6 inhibition | - | 0.8631 | 86.31% |
| CYP1A2 inhibition | - | 0.5294 | 52.94% |
| CYP2C8 inhibition | + | 0.7017 | 70.17% |
| CYP inhibitory promiscuity | + | 0.7132 | 71.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9818 | 98.18% |
| Carcinogenicity (trinary) | Non-required | 0.6533 | 65.33% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.7979 | 79.79% |
| Skin irritation | - | 0.6934 | 69.34% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4502 | 45.02% |
| Micronuclear | + | 0.6374 | 63.74% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7290 | 72.90% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5792 | 57.92% |
| Acute Oral Toxicity (c) | III | 0.6042 | 60.42% |
| Estrogen receptor binding | + | 0.8404 | 84.04% |
| Androgen receptor binding | + | 0.6900 | 69.00% |
| Thyroid receptor binding | + | 0.6725 | 67.25% |
| Glucocorticoid receptor binding | + | 0.7450 | 74.50% |
| Aromatase binding | + | 0.6831 | 68.31% |
| PPAR gamma | + | 0.7291 | 72.91% |
| Honey bee toxicity | - | 0.8129 | 81.29% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5853 | 58.53% |
| Fish aquatic toxicity | + | 0.9585 | 95.85% |
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 | 99.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.94% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.38% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.63% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.44% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.31% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.84% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.67% | 81.11% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 86.62% | 95.52% |
| CHEMBL3194 | P02766 | Transthyretin | 86.31% | 90.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.68% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.67% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.43% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.96% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.61% | 96.00% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 82.69% | 95.70% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.42% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.79% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.17% | 99.23% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.81% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.48% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.16% | 94.00% |
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compound!
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| PubChem | 139589753 |
| LOTUS | LTS0037807 |
| wikiData | Q105223232 |