2,4-Dichloronorlichexanthone
| Internal ID | 26f64ee0-9618-49d0-9e93-036314bd53b7 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2,4-dichloro-1,3,6-trihydroxy-8-methylxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H8Cl2O5/c1-4-2-5(17)3-6-7(4)11(18)8-12(19)9(15)13(20)10(16)14(8)21-6/h2-3,17,19-20H,1H3 |
| InChI Key | JPFFMNSHZHZAND-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H8Cl2O5 |
| Molecular Weight | 327.10 g/mol |
| Exact Mass | 325.9748787 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| "2,4-Dichloronorlichexanthone" |
| CHEBI:144114 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9741 | 97.41% |
| Caco-2 | + | 0.7782 | 77.82% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5458 | 54.58% |
| OATP2B1 inhibitior | - | 0.6919 | 69.19% |
| OATP1B1 inhibitior | + | 0.8425 | 84.25% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6973 | 69.73% |
| P-glycoprotein inhibitior | - | 0.9159 | 91.59% |
| P-glycoprotein substrate | - | 0.9087 | 90.87% |
| CYP3A4 substrate | + | 0.5295 | 52.95% |
| CYP2C9 substrate | - | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | + | 0.7700 | 77.00% |
| CYP2C9 inhibition | + | 0.7752 | 77.52% |
| CYP2C19 inhibition | + | 0.5058 | 50.58% |
| CYP2D6 inhibition | - | 0.7682 | 76.82% |
| CYP1A2 inhibition | + | 0.9321 | 93.21% |
| CYP2C8 inhibition | + | 0.5143 | 51.43% |
| CYP inhibitory promiscuity | + | 0.7970 | 79.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8180 | 81.80% |
| Carcinogenicity (trinary) | Non-required | 0.5001 | 50.01% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | + | 0.8706 | 87.06% |
| Skin irritation | + | 0.5165 | 51.65% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6451 | 64.51% |
| Micronuclear | + | 0.8148 | 81.48% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7378 | 73.78% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4734 | 47.34% |
| Acute Oral Toxicity (c) | II | 0.3411 | 34.11% |
| Estrogen receptor binding | + | 0.8343 | 83.43% |
| Androgen receptor binding | + | 0.7469 | 74.69% |
| Thyroid receptor binding | + | 0.5930 | 59.30% |
| Glucocorticoid receptor binding | + | 0.9389 | 93.89% |
| Aromatase binding | + | 0.6495 | 64.95% |
| PPAR gamma | + | 0.9105 | 91.05% |
| Honey bee toxicity | - | 0.8936 | 89.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 | 98.16% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.68% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.95% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.03% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.62% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.91% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.46% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.47% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.42% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.39% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.62% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.35% | 83.57% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.22% | 85.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.37% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101293602 |
| LOTUS | LTS0042067 |
| wikiData | Q104971019 |