2,4-Dichloro-1-hydroxy-3,6-dimethoxy-8-methyl-9H-xanthen-9-one
| Internal ID | 90b0b55f-b0db-4080-986a-0a95cae6b888 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2,4-dichloro-1-hydroxy-3,6-dimethoxy-8-methylxanthen-9-one |
| SMILES (Canonical) | CC1=CC(=CC2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)OC |
| SMILES (Isomeric) | CC1=CC(=CC2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)OC |
| InChI | InChI=1S/C16H12Cl2O5/c1-6-4-7(21-2)5-8-9(6)13(19)10-14(20)11(17)16(22-3)12(18)15(10)23-8/h4-5,20H,1-3H3 |
| InChI Key | ZPLILIOXZHNNLY-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 |
| 22105-97-1 |
| 2,4-dichlorolichexanthone |
| "2,4-Dichlorolichexanthone" |
| DTXSID80702792 |
| CHEBI:144076 |
| 2,4-Dichloro-3,6-di-O-methylnorlichexant |
| 2,4-dichloro-3,6-di-O-methylnorlichexanthone |
| 2,4-dichloro-1-hydroxy-3,6-dimethoxy-8-methylxanthone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.8274 | 82.74% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5179 | 51.79% |
| OATP2B1 inhibitior | - | 0.7191 | 71.91% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9616 | 96.16% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5500 | 55.00% |
| P-glycoprotein inhibitior | - | 0.6553 | 65.53% |
| P-glycoprotein substrate | - | 0.9304 | 93.04% |
| CYP3A4 substrate | + | 0.5622 | 56.22% |
| 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 | + | 0.4848 | 48.48% |
| 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 | + | 0.7136 | 71.36% |
| Skin irritation | - | 0.6862 | 68.62% |
| Skin corrosion | - | 0.9701 | 97.01% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6676 | 66.76% |
| Micronuclear | + | 0.7107 | 71.07% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9227 | 92.27% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8091 | 80.91% |
| Acute Oral Toxicity (c) | III | 0.3710 | 37.10% |
| Estrogen receptor binding | + | 0.7647 | 76.47% |
| Androgen receptor binding | + | 0.6774 | 67.74% |
| Thyroid receptor binding | + | 0.7256 | 72.56% |
| Glucocorticoid receptor binding | + | 0.8160 | 81.60% |
| Aromatase binding | + | 0.7675 | 76.75% |
| PPAR gamma | + | 0.8754 | 87.54% |
| Honey bee toxicity | - | 0.8847 | 88.47% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 98.94% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.46% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.35% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.48% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.85% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.93% | 89.34% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.35% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.94% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.71% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.81% | 90.71% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.94% | 91.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.10% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.09% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53440779 |
| LOTUS | LTS0165050 |
| wikiData | Q77375124 |