4,5-Dichloro-1,3,6-trihydroxy-8-methyl-9H-xanthen-9-one
| Internal ID | df4edd18-aa1f-4128-865e-56744985d0ee |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 4,5-dichloro-1,3,6-trihydroxy-8-methylxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H8Cl2O5/c1-4-2-6(18)10(15)13-8(4)12(20)9-5(17)3-7(19)11(16)14(9)21-13/h2-3,17-19H,1H3 |
| InChI Key | UJRHTPRWGDSAJG-UHFFFAOYSA-N |
| Popularity | 1 reference 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 |
| NSC295143 |
| DICHLORONORLICHEXANTHONE |
| DTXSID50418555 |
| 4,5-Dichloro-1,3,6-trihydroxy-8-methyl-9H-xanthen-9-one |
| NSC-295143 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9741 | 97.41% |
| Caco-2 | + | 0.5935 | 59.35% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5458 | 54.58% |
| OATP2B1 inhibitior | - | 0.6952 | 69.52% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6275 | 62.75% |
| P-glycoprotein inhibitior | - | 0.8948 | 89.48% |
| P-glycoprotein substrate | - | 0.9470 | 94.70% |
| CYP3A4 substrate | - | 0.5492 | 54.92% |
| 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 | - | 0.8585 | 85.85% |
| CYP inhibitory promiscuity | + | 0.7970 | 79.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8180 | 81.80% |
| Carcinogenicity (trinary) | Non-required | 0.5001 | 50.01% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | + | 0.8960 | 89.60% |
| Skin irritation | + | 0.5165 | 51.65% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.6664 | 66.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6604 | 66.04% |
| Micronuclear | + | 0.8148 | 81.48% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7378 | 73.78% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5464 | 54.64% |
| Acute Oral Toxicity (c) | II | 0.3411 | 34.11% |
| Estrogen receptor binding | + | 0.8715 | 87.15% |
| Androgen receptor binding | + | 0.6912 | 69.12% |
| Thyroid receptor binding | + | 0.6047 | 60.47% |
| Glucocorticoid receptor binding | + | 0.8972 | 89.72% |
| Aromatase binding | + | 0.6067 | 60.67% |
| PPAR gamma | + | 0.8752 | 87.52% |
| Honey bee toxicity | - | 0.9324 | 93.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 97.75% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.33% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.37% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.03% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.55% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.25% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.92% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.27% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.94% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.96% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5359038 |
| LOTUS | LTS0033430 |
| wikiData | Q82229128 |