2,5-Dichloro-1-hydroxy-3,6-dimethoxy-8-methyl-9H-xanthen-9-one
| Internal ID | 1839e133-d2de-40f5-80d4-bed731826f40 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2,5-dichloro-1-hydroxy-3,6-dimethoxy-8-methylxanthen-9-one |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)C3=C(C(=C(C=C3O2)OC)Cl)O)Cl)OC |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)C3=C(C(=C(C=C3O2)OC)Cl)O)Cl)OC |
| InChI | InChI=1S/C16H12Cl2O5/c1-6-4-8(21-2)13(18)16-10(6)14(19)11-7(23-16)5-9(22-3)12(17)15(11)20/h4-5,20H,1-3H3 |
| InChI Key | IXVOEBPULFILGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H12Cl2O5 |
| Molecular Weight | 355.20 g/mol |
| Exact Mass | 354.0061789 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 2,5-DICHLORO-1-HYDROXY-3,6-DIMETHOXY-8-METHYL-9H-XANTHEN-9-ONE |
| NSC 319714 |
| XANTHONE 3 |
| NSC319714 |
| "2,5-Dichlorolichexanthone" |
| DTXSID10317676 |
| CHEBI:144122 |
| NSC-319714 |
| 2,5-Dichloro-3,6-di-O-methylnorlichexant |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.7740 | 77.40% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5179 | 51.79% |
| OATP2B1 inhibitior | - | 0.7184 | 71.84% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9616 | 96.16% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5628 | 56.28% |
| P-glycoprotein inhibitior | - | 0.6535 | 65.35% |
| P-glycoprotein substrate | - | 0.8814 | 88.14% |
| CYP3A4 substrate | + | 0.5602 | 56.02% |
| CYP2C9 substrate | - | 0.6279 | 62.79% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.5571 | 55.71% |
| CYP2C9 inhibition | - | 0.6512 | 65.12% |
| CYP2C19 inhibition | + | 0.5385 | 53.85% |
| CYP2D6 inhibition | - | 0.8523 | 85.23% |
| CYP1A2 inhibition | + | 0.8320 | 83.20% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.6240 | 62.40% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8093 | 80.93% |
| Carcinogenicity (trinary) | Non-required | 0.4651 | 46.51% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | + | 0.5834 | 58.34% |
| Skin irritation | - | 0.6862 | 68.62% |
| Skin corrosion | - | 0.9701 | 97.01% |
| Ames mutagenesis | - | 0.5164 | 51.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6829 | 68.29% |
| Micronuclear | + | 0.7107 | 71.07% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9227 | 92.27% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7126 | 71.26% |
| Acute Oral Toxicity (c) | III | 0.3710 | 37.10% |
| Estrogen receptor binding | + | 0.7809 | 78.09% |
| Androgen receptor binding | + | 0.6899 | 68.99% |
| Thyroid receptor binding | + | 0.7431 | 74.31% |
| Glucocorticoid receptor binding | + | 0.7254 | 72.54% |
| Aromatase binding | + | 0.7703 | 77.03% |
| PPAR gamma | + | 0.8513 | 85.13% |
| Honey bee toxicity | - | 0.8668 | 86.68% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 | 98.29% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.84% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.25% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.00% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.71% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 86.95% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.56% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.76% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.40% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.34% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.18% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 330628 |
| LOTUS | LTS0153921 |
| wikiData | Q77561187 |