2,4,5-Trichloro-lichexanthone
| Internal ID | 9486c77e-38dd-4a0b-a422-89fe0009b5f4 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2,4,5-trichloro-1-hydroxy-3,6-dimethoxy-8-methylxanthen-9-one |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)Cl)OC |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)Cl)OC |
| InChI | InChI=1S/C16H11Cl3O5/c1-5-4-6(22-2)9(17)14-7(5)12(20)8-13(21)10(18)16(23-3)11(19)15(8)24-14/h4,21H,1-3H3 |
| InChI Key | IKROECYDDLFKEA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H11Cl3O5 |
| Molecular Weight | 389.60 g/mol |
| Exact Mass | 387.967207 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.6844 | 68.44% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5179 | 51.79% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9616 | 96.16% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5635 | 56.35% |
| P-glycoprotein inhibitior | - | 0.6457 | 64.57% |
| P-glycoprotein substrate | - | 0.9309 | 93.09% |
| CYP3A4 substrate | + | 0.5575 | 55.75% |
| 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 | + | 0.5158 | 51.58% |
| 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 | + | 0.6085 | 60.85% |
| Skin irritation | - | 0.6862 | 68.62% |
| Skin corrosion | - | 0.9701 | 97.01% |
| Ames mutagenesis | + | 0.5236 | 52.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6710 | 67.10% |
| Micronuclear | + | 0.7107 | 71.07% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9227 | 92.27% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5972 | 59.72% |
| Acute Oral Toxicity (c) | III | 0.3710 | 37.10% |
| Estrogen receptor binding | + | 0.7108 | 71.08% |
| Androgen receptor binding | + | 0.5879 | 58.79% |
| Thyroid receptor binding | + | 0.7056 | 70.56% |
| Glucocorticoid receptor binding | + | 0.7503 | 75.03% |
| Aromatase binding | + | 0.6382 | 63.82% |
| PPAR gamma | + | 0.8917 | 89.17% |
| Honey bee toxicity | - | 0.8873 | 88.73% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 | 98.52% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.12% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.70% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.01% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.78% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.28% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.44% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.81% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.63% | 93.65% |
| CHEMBL3194 | P02766 | Transthyretin | 85.51% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.97% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.17% | 90.00% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 81.14% | 91.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.02% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 12564454 |
| LOTUS | LTS0075519 |
| wikiData | Q77566824 |