Thielavin O
| Internal ID | bdb8feab-0768-4733-85bb-b030d87ba463 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H34O10/c1-11-14(4)23(32)17(7)24(33)21(11)30(37)41-27-16(6)13(3)22(28(39-10)19(27)9)31(38)40-26-15(5)12(2)20(29(35)36)25(34)18(26)8/h32-34H,1-10H3,(H,35,36) |
| InChI Key | KTMLRVZSJWYTKS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H34O10 |
| Molecular Weight | 566.60 g/mol |
| Exact Mass | 566.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | - | 0.6935 | 69.35% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8264 | 82.64% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5852 | 58.52% |
| P-glycoprotein inhibitior | - | 0.4371 | 43.71% |
| P-glycoprotein substrate | - | 0.9022 | 90.22% |
| CYP3A4 substrate | - | 0.5419 | 54.19% |
| 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 | - | 0.7499 | 74.99% |
| 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 | - | 0.6475 | 64.75% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3801 | 38.01% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.9583 | 95.83% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5759 | 57.59% |
| Acute Oral Toxicity (c) | II | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.8668 | 86.68% |
| Androgen receptor binding | - | 0.6173 | 61.73% |
| Thyroid receptor binding | + | 0.5323 | 53.23% |
| Glucocorticoid receptor binding | + | 0.6946 | 69.46% |
| Aromatase binding | + | 0.7436 | 74.36% |
| PPAR gamma | + | 0.6315 | 63.15% |
| Honey bee toxicity | - | 0.8990 | 89.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.07% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.94% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.79% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.72% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.32% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.56% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.29% | 93.00% |
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 | 11103744 |
| LOTUS | LTS0176070 |
| wikiData | Q75069503 |