2,4,7-Trichloro-3,8-dihydroxy-6-methoxy-1-methylxanthen-9-one
| Internal ID | 6ab5e197-01cc-43a0-817e-412a90ec374a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2,4,7-trichloro-3,8-dihydroxy-6-methoxy-1-methylxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H9Cl3O5/c1-4-7-12(19)8-5(3-6(22-2)10(17)13(8)20)23-15(7)11(18)14(21)9(4)16/h3,20-21H,1-2H3 |
| InChI Key | XDPKSPWTOCTICP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H9Cl3O5 |
| Molecular Weight | 375.60 g/mol |
| Exact Mass | 373.951556 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.6705 | 67.05% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6039 | 60.39% |
| OATP2B1 inhibitior | - | 0.7105 | 71.05% |
| OATP1B1 inhibitior | + | 0.8507 | 85.07% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4943 | 49.43% |
| P-glycoprotein inhibitior | - | 0.8204 | 82.04% |
| P-glycoprotein substrate | - | 0.8292 | 82.92% |
| CYP3A4 substrate | + | 0.5726 | 57.26% |
| CYP2C9 substrate | - | 0.6279 | 62.79% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.5257 | 52.57% |
| CYP2C9 inhibition | + | 0.7231 | 72.31% |
| CYP2C19 inhibition | + | 0.7689 | 76.89% |
| CYP2D6 inhibition | - | 0.6715 | 67.15% |
| CYP1A2 inhibition | + | 0.8609 | 86.09% |
| CYP2C8 inhibition | + | 0.5491 | 54.91% |
| CYP inhibitory promiscuity | + | 0.7963 | 79.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8093 | 80.93% |
| Carcinogenicity (trinary) | Non-required | 0.5074 | 50.74% |
| Eye corrosion | - | 0.9688 | 96.88% |
| Eye irritation | + | 0.5955 | 59.55% |
| Skin irritation | - | 0.6537 | 65.37% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | + | 0.5636 | 56.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6515 | 65.15% |
| Micronuclear | + | 0.7748 | 77.48% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9048 | 90.48% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8604 | 86.04% |
| Acute Oral Toxicity (c) | III | 0.4037 | 40.37% |
| Estrogen receptor binding | + | 0.7998 | 79.98% |
| Androgen receptor binding | + | 0.6691 | 66.91% |
| Thyroid receptor binding | + | 0.6325 | 63.25% |
| Glucocorticoid receptor binding | + | 0.8257 | 82.57% |
| Aromatase binding | + | 0.6925 | 69.25% |
| PPAR gamma | + | 0.8616 | 86.16% |
| Honey bee toxicity | - | 0.8470 | 84.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 | 97.73% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.03% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.37% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.33% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.35% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 88.92% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.06% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.62% | 98.95% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 85.21% | 91.79% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.06% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.32% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14703294 |
| LOTUS | LTS0162047 |
| wikiData | Q105325986 |