Thielavin J
| Internal ID | 1aed47bc-7056-41ac-b942-fb9704e61bdf |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H30O10/c1-11-9-18(30)15(5)23(31)21(11)28(35)39-25-14(4)13(3)22(26(37-8)17(25)7)29(36)38-19-10-12(2)20(27(33)34)24(32)16(19)6/h9-10,30-32H,1-8H3,(H,33,34) |
| InChI Key | RLLCMRPOSFZYJJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H30O10 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | - | 0.6568 | 65.68% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9236 | 92.36% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7345 | 73.45% |
| P-glycoprotein inhibitior | + | 0.6658 | 66.58% |
| P-glycoprotein substrate | - | 0.8400 | 84.00% |
| CYP3A4 substrate | + | 0.5190 | 51.90% |
| CYP2C9 substrate | - | 0.6089 | 60.89% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.7343 | 73.43% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.8907 | 89.07% |
| CYP1A2 inhibition | - | 0.6138 | 61.38% |
| CYP2C8 inhibition | + | 0.5789 | 57.89% |
| CYP inhibitory promiscuity | - | 0.6980 | 69.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7156 | 71.56% |
| Carcinogenicity (trinary) | Non-required | 0.7193 | 71.93% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.7431 | 74.31% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7596 | 75.96% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6660 | 66.60% |
| skin sensitisation | - | 0.9583 | 95.83% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8603 | 86.03% |
| Acute Oral Toxicity (c) | II | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.8486 | 84.86% |
| Androgen receptor binding | + | 0.6066 | 60.66% |
| Thyroid receptor binding | + | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | + | 0.7524 | 75.24% |
| Aromatase binding | + | 0.7536 | 75.36% |
| PPAR gamma | + | 0.7101 | 71.01% |
| Honey bee toxicity | - | 0.8799 | 87.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 91.10% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.61% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.85% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.76% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.14% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.67% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.02% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.97% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.94% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.88% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.27% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.76% | 97.21% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.65% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10875192 |
| LOTUS | LTS0042908 |
| wikiData | Q77280825 |