Thielavin M
| Internal ID | 3c07e06d-22a3-4963-9e7b-32fcd03e7455 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H30O10/c1-11-9-18(30)10-19(31)20(11)28(35)39-25-15(5)13(3)22(26(37-8)17(25)7)29(36)38-24-14(4)12(2)21(27(33)34)23(32)16(24)6/h9-10,30-32H,1-8H3,(H,33,34) |
| InChI Key | CAWJTNCJDAQEAS-UHFFFAOYSA-N |
| Popularity | 0 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-6-methylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid |
| 4-(4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoic acid |
| 4-(4-(2,4-Dihydroxy-6-methylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate |
| 4-[4-(2,4-Dihydroxy-6-methylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoate |
| RefChem:189349 |
| 497879-30-8 |
| CHEBI:204588 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | - | 0.6620 | 66.20% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4898 | 48.98% |
| P-glycoprotein inhibitior | + | 0.6808 | 68.08% |
| P-glycoprotein substrate | - | 0.8748 | 87.48% |
| CYP3A4 substrate | + | 0.5139 | 51.39% |
| 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 | + | 0.5365 | 53.65% |
| 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 | - | 0.7532 | 75.32% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8290 | 82.90% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| 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 | - | 0.7525 | 75.25% |
| Acute Oral Toxicity (c) | II | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.8111 | 81.11% |
| Androgen receptor binding | + | 0.5930 | 59.30% |
| Thyroid receptor binding | + | 0.5730 | 57.30% |
| Glucocorticoid receptor binding | + | 0.7367 | 73.67% |
| Aromatase binding | + | 0.6986 | 69.86% |
| PPAR gamma | + | 0.7111 | 71.11% |
| Honey bee toxicity | - | 0.8563 | 85.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 93.02% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.14% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.54% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.36% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.08% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.75% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.63% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.21% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.62% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.01% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.54% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.12% | 94.73% |
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 | 10929569 |
| LOTUS | LTS0100667 |
| wikiData | Q105269885 |