Thielavin Z1
| Internal ID | 7263976d-a5fb-4aa3-af90-add3bd637ff7 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC3=C(C(=C(C(=C3)C)C(=O)O)O)C)OC)C)O)C)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC3=C(C(=C(C(=C3)C)C(=O)O)O)C)OC)C)O)C)O |
| InChI | InChI=1S/C28H28O10/c1-11-8-17(29)14(4)23(30)21(11)27(34)38-19-10-13(3)22(25(36-7)16(19)6)28(35)37-18-9-12(2)20(26(32)33)24(31)15(18)5/h8-10,29-31H,1-7H3,(H,32,33) |
| InChI Key | QGSZHRACSAATDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H28O10 |
| Molecular Weight | 524.50 g/mol |
| Exact Mass | 524.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid |
| 4-(4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid |
| RefChem:189361 |
| CHEBI:212563 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | - | 0.6840 | 68.40% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9372 | 93.72% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7665 | 76.65% |
| P-glycoprotein inhibitior | + | 0.6859 | 68.59% |
| P-glycoprotein substrate | - | 0.8859 | 88.59% |
| CYP3A4 substrate | - | 0.5137 | 51.37% |
| 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 | + | 0.5377 | 53.77% |
| 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 | - | 0.7413 | 74.13% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7755 | 77.55% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6660 | 66.60% |
| skin sensitisation | - | 0.9583 | 95.83% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8759 | 87.59% |
| Acute Oral Toxicity (c) | II | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.8581 | 85.81% |
| Androgen receptor binding | + | 0.5746 | 57.46% |
| Thyroid receptor binding | + | 0.5702 | 57.02% |
| Glucocorticoid receptor binding | + | 0.7960 | 79.60% |
| Aromatase binding | + | 0.7344 | 73.44% |
| PPAR gamma | + | 0.7321 | 73.21% |
| Honey bee toxicity | - | 0.8767 | 87.67% |
| 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 | 90.85% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.17% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.69% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.07% | 97.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.56% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.52% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.49% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.46% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.97% | 96.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.37% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.21% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.10% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.13% | 89.00% |
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 | 139590466 |
| LOTUS | LTS0117971 |
| wikiData | Q104195805 |