Talaraculone D
| Internal ID | 87ef17af-da09-4464-a865-35eeb7ad60d3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | methyl (7S,8S,8aS)-8-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromene-3-carboxylate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2C3COC(=CC3=CC(=O)C2(C)O)C(=O)OC)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)O[C@H]2[C@@H]3COC(=CC3=CC(=O)[C@@]2(C)O)C(=O)OC)O)O |
| InChI | InChI=1S/C20H20O9/c1-9-4-11(21)7-13(22)16(9)19(25)29-17-12-8-28-14(18(24)27-3)5-10(12)6-15(23)20(17,2)26/h4-7,12,17,21-22,26H,8H2,1-3H3/t12-,17+,20-/m1/s1 |
| InChI Key | JFPLMYGECRJMOY-GIJMVEMTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O9 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| methyl (7S,8S,8aS)-8-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromene-3-carboxylate |
| RefChem:187228 |
| Methyl (7S,8S,8as)-8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromene-3-carboxylic acid |
| CHEMBL4211349 |
| CHEBI:207963 |
| BDBM50456752 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8971 | 89.71% |
| Caco-2 | - | 0.6948 | 69.48% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6356 | 63.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6810 | 68.10% |
| P-glycoprotein inhibitior | - | 0.5798 | 57.98% |
| P-glycoprotein substrate | - | 0.6370 | 63.70% |
| CYP3A4 substrate | + | 0.6529 | 65.29% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| 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 | + | 0.6452 | 64.52% |
| CYP inhibitory promiscuity | + | 0.6011 | 60.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5403 | 54.03% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9204 | 92.04% |
| Skin irritation | - | 0.6911 | 69.11% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4315 | 43.15% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7954 | 79.54% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5635 | 56.35% |
| Acute Oral Toxicity (c) | III | 0.3941 | 39.41% |
| Estrogen receptor binding | + | 0.8516 | 85.16% |
| Androgen receptor binding | + | 0.6674 | 66.74% |
| Thyroid receptor binding | + | 0.5373 | 53.73% |
| Glucocorticoid receptor binding | + | 0.7569 | 75.69% |
| Aromatase binding | - | 0.5160 | 51.60% |
| PPAR gamma | + | 0.5477 | 54.77% |
| Honey bee toxicity | - | 0.8260 | 82.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 99.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.45% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.59% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.65% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.95% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.07% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.28% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.02% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.37% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.65% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.19% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.83% | 90.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.66% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.47% | 94.42% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.55% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.54% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.08% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589751 |
| LOTUS | LTS0013867 |
| wikiData | Q105126804 |