6-Chloro-3,8-dihydroxy-1-methylxanthone
| Internal ID | 8ad9e753-52cc-41d1-8c58-650044a6cee1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 3-chloro-1,6-dihydroxy-8-methylxanthen-9-one |
| SMILES (Canonical) | CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)Cl)O)O |
| SMILES (Isomeric) | CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)Cl)O)O |
| InChI | InChI=1S/C14H9ClO4/c1-6-2-8(16)5-11-12(6)14(18)13-9(17)3-7(15)4-10(13)19-11/h2-5,16-17H,1H3 |
| InChI Key | POPWESKDPILWQT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H9ClO4 |
| Molecular Weight | 276.67 g/mol |
| Exact Mass | 276.0189365 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 3-chloro-1,6-dihydroxy-8-methylxanthen-9-one |
| RefChem:104394 |
| CHEMBL4129979 |
| CHEBI:207403 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.7663 | 76.63% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5322 | 53.22% |
| OATP2B1 inhibitior | - | 0.7061 | 70.61% |
| OATP1B1 inhibitior | + | 0.8785 | 87.85% |
| OATP1B3 inhibitior | + | 0.9830 | 98.30% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7301 | 73.01% |
| P-glycoprotein inhibitior | - | 0.8756 | 87.56% |
| P-glycoprotein substrate | - | 0.9319 | 93.19% |
| CYP3A4 substrate | + | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | + | 0.6468 | 64.68% |
| CYP2C9 inhibition | + | 0.6555 | 65.55% |
| CYP2C19 inhibition | - | 0.5495 | 54.95% |
| CYP2D6 inhibition | - | 0.8378 | 83.78% |
| CYP1A2 inhibition | + | 0.8983 | 89.83% |
| CYP2C8 inhibition | + | 0.5441 | 54.41% |
| CYP inhibitory promiscuity | + | 0.5557 | 55.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7812 | 78.12% |
| Carcinogenicity (trinary) | Non-required | 0.4452 | 44.52% |
| Eye corrosion | - | 0.9474 | 94.74% |
| Eye irritation | + | 0.8025 | 80.25% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8002 | 80.02% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8544 | 85.44% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6881 | 68.81% |
| Acute Oral Toxicity (c) | III | 0.6168 | 61.68% |
| Estrogen receptor binding | + | 0.8467 | 84.67% |
| Androgen receptor binding | + | 0.6992 | 69.92% |
| Thyroid receptor binding | + | 0.5524 | 55.24% |
| Glucocorticoid receptor binding | + | 0.9112 | 91.12% |
| Aromatase binding | + | 0.7666 | 76.66% |
| PPAR gamma | + | 0.8686 | 86.86% |
| Honey bee toxicity | - | 0.8934 | 89.34% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9434 | 94.34% |
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 | 96.47% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.72% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.95% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 90.51% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.41% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.32% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.31% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.00% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.85% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.59% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.72% | 96.12% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 81.47% | 95.70% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.18% | 94.42% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.71% | 86.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132606959 |
| LOTUS | LTS0028584 |
| wikiData | Q104195147 |