1,5-Dihydroxy-2,4,6-trichloro-7-methylxanthone
| Internal ID | 76ab276f-75e4-4e8e-a874-37fd77145a0b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2,4,6-trichloro-1,5-dihydroxy-7-methylxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H7Cl3O4/c1-4-2-5-10(18)8-11(19)6(15)3-7(16)14(8)21-13(5)12(20)9(4)17/h2-3,19-20H,1H3 |
| InChI Key | PPIWDMYQZGYKBN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H7Cl3O4 |
| Molecular Weight | 345.60 g/mol |
| Exact Mass | 343.940992 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | - | 0.5347 | 53.47% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6121 | 61.21% |
| OATP2B1 inhibitior | - | 0.7051 | 70.51% |
| OATP1B1 inhibitior | + | 0.8211 | 82.11% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8773 | 87.73% |
| P-glycoprotein substrate | - | 0.8894 | 88.94% |
| CYP3A4 substrate | + | 0.5325 | 53.25% |
| CYP2C9 substrate | - | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | - | 0.6604 | 66.04% |
| CYP2C9 inhibition | + | 0.7983 | 79.83% |
| CYP2C19 inhibition | + | 0.5447 | 54.47% |
| CYP2D6 inhibition | - | 0.7452 | 74.52% |
| CYP1A2 inhibition | + | 0.9155 | 91.55% |
| CYP2C8 inhibition | - | 0.7424 | 74.24% |
| CYP inhibitory promiscuity | + | 0.6722 | 67.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8568 | 85.68% |
| Carcinogenicity (trinary) | Non-required | 0.4808 | 48.08% |
| Eye corrosion | - | 0.9710 | 97.10% |
| Eye irritation | - | 0.5515 | 55.15% |
| Skin irritation | + | 0.5458 | 54.58% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7886 | 78.86% |
| Micronuclear | + | 0.7948 | 79.48% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7571 | 75.71% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5531 | 55.31% |
| Acute Oral Toxicity (c) | III | 0.3511 | 35.11% |
| Estrogen receptor binding | + | 0.7929 | 79.29% |
| Androgen receptor binding | + | 0.7157 | 71.57% |
| Thyroid receptor binding | + | 0.6248 | 62.48% |
| Glucocorticoid receptor binding | + | 0.8812 | 88.12% |
| Aromatase binding | + | 0.6466 | 64.66% |
| PPAR gamma | + | 0.9360 | 93.60% |
| Honey bee toxicity | - | 0.9330 | 93.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 | 98.49% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.79% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.51% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.85% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.40% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.99% | 95.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.56% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.83% | 93.65% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 82.96% | 91.79% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.83% | 99.15% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.64% | 92.29% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.22% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588608 |
| LOTUS | LTS0239098 |
| wikiData | Q104195184 |