Thielavin A
| Internal ID | cebd699b-5465-407d-b0e0-ecb59a08aa15 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)O)C)O)C)O)C)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)O)C)O)C)O)C)O |
| InChI | InChI=1S/C29H30O10/c1-10-9-18(30)15(6)22(31)19(10)28(36)38-26-14(5)12(3)21(24(33)17(26)8)29(37)39-25-13(4)11(2)20(27(34)35)23(32)16(25)7/h9,30-33H,1-8H3,(H,34,35) |
| InChI Key | MGGMNKJGDSNTKZ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C29H30O10 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| 71950-66-8 |
| 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid |
| Thielavin-A |
| Benzoic acid,4-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-2-hydroxy-3,5,6-trimethyl-,4-carboxy-3-hydroxy-2,5,6-trimethylphenyl ester |
| DTXSID10222236 |
| HY-N10225 |
| AKOS040756034 |
| CS-0106914 |
| 4-((4-((2,4-Dihydroxy-3,6-dimethylbenzoyl)oxy)-2-hydroxy-3,5,6-trimethylbenzoyl)oxy)-2-hydroxy-3,5,6-trimethylbenzoic acid |
| Benzoic acid, 4-((2,4-dihydroxy-3,6-dimethylbenzoyl)oxy)-2-hydroxy-3,5,6-trimethyl-, 4-carboxy-3-hydroxy-2,5,6-trimethylphenyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | - | 0.6646 | 66.46% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8895 | 88.95% |
| OATP2B1 inhibitior | - | 0.7157 | 71.57% |
| OATP1B1 inhibitior | + | 0.9352 | 93.52% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6212 | 62.12% |
| P-glycoprotein inhibitior | - | 0.4304 | 43.04% |
| P-glycoprotein substrate | - | 0.9357 | 93.57% |
| CYP3A4 substrate | - | 0.5754 | 57.54% |
| CYP2C9 substrate | - | 0.6130 | 61.30% |
| CYP2D6 substrate | - | 0.9089 | 90.89% |
| CYP3A4 inhibition | - | 0.7914 | 79.14% |
| CYP2C9 inhibition | - | 0.5787 | 57.87% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.6210 | 62.10% |
| CYP2C8 inhibition | - | 0.6705 | 67.05% |
| CYP inhibitory promiscuity | - | 0.6703 | 67.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7356 | 73.56% |
| Carcinogenicity (trinary) | Non-required | 0.7275 | 72.75% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.7064 | 70.64% |
| Skin irritation | - | 0.8220 | 82.20% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7811 | 78.11% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9158 | 91.58% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5170 | 51.70% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6296 | 62.96% |
| Acute Oral Toxicity (c) | III | 0.5364 | 53.64% |
| Estrogen receptor binding | + | 0.8216 | 82.16% |
| Androgen receptor binding | + | 0.6360 | 63.60% |
| Thyroid receptor binding | + | 0.5456 | 54.56% |
| Glucocorticoid receptor binding | + | 0.7014 | 70.14% |
| Aromatase binding | + | 0.7112 | 71.12% |
| PPAR gamma | + | 0.6693 | 66.93% |
| Honey bee toxicity | - | 0.9099 | 90.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 89.80% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.62% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.32% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.59% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.01% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.55% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.16% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.47% | 96.00% |
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 | 194424 |
| LOTUS | LTS0008662 |
| wikiData | Q77493978 |