Thielavin H
| Internal ID | 6d52e0b2-32a0-474e-9e86-026b8191b710 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid |
| SMILES (Canonical) | CC1=CC(=CC(=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)O |
| SMILES (Isomeric) | CC1=CC(=CC(=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)O |
| InChI | InChI=1S/C28H28O10/c1-10-8-17(29)9-18(30)19(10)27(35)37-25-14(5)12(3)21(23(32)16(25)7)28(36)38-24-13(4)11(2)20(26(33)34)22(31)15(24)6/h8-9,29-32H,1-7H3,(H,33,34) |
| InChI Key | KMYMIKWZSFWPSJ-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) | 171.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | - | 0.6726 | 67.26% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8895 | 88.95% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5880 | 58.80% |
| P-glycoprotein inhibitior | + | 0.6207 | 62.07% |
| P-glycoprotein substrate | - | 0.9157 | 91.57% |
| CYP3A4 substrate | - | 0.5463 | 54.63% |
| 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 | + | 0.5000 | 50.00% |
| 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 | - | 0.7205 | 72.05% |
| Skin irritation | - | 0.8220 | 82.20% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8655 | 86.55% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9158 | 91.58% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5170 | 51.70% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5668 | 56.68% |
| Acute Oral Toxicity (c) | III | 0.5364 | 53.64% |
| Estrogen receptor binding | + | 0.8035 | 80.35% |
| Androgen receptor binding | + | 0.6779 | 67.79% |
| Thyroid receptor binding | + | 0.5529 | 55.29% |
| Glucocorticoid receptor binding | + | 0.7278 | 72.78% |
| Aromatase binding | + | 0.7061 | 70.61% |
| PPAR gamma | + | 0.7102 | 71.02% |
| Honey bee toxicity | - | 0.8564 | 85.64% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 | 93.31% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.58% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.53% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.21% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.93% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.41% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.18% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.84% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.05% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.68% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.30% | 95.50% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.89% | 96.12% |
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 | 10324514 |
| LOTUS | LTS0111158 |
| wikiData | Q77421357 |