(2-Chloro-5-hydroxy-4-methoxycarbonyl-3,6-dimethylphenyl) 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoate
| Internal ID | 6a2e99be-90c7-4702-afa8-ec69e16444b1 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (2-chloro-5-hydroxy-4-methoxycarbonyl-3,6-dimethylphenyl) 5-chloro-3-formyl-2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=C(C(=C(C(=C1Cl)O)C=O)O)C(=O)OC2=C(C(=C(C(=C2C)O)C(=O)OC)C)Cl |
| SMILES (Isomeric) | CC1=C(C(=C(C(=C1Cl)O)C=O)O)C(=O)OC2=C(C(=C(C(=C2C)O)C(=O)OC)C)Cl |
| InChI | InChI=1S/C19H16Cl2O8/c1-6-11(15(24)9(5-22)16(25)12(6)20)19(27)29-17-8(3)14(23)10(18(26)28-4)7(2)13(17)21/h5,23-25H,1-4H3 |
| InChI Key | VVOZWUZHZXIBKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16Cl2O8 |
| Molecular Weight | 443.20 g/mol |
| Exact Mass | 442.0222229 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9535 | 95.35% |
| Caco-2 | - | 0.5283 | 52.83% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8535 | 85.35% |
| OATP2B1 inhibitior | - | 0.7141 | 71.41% |
| OATP1B1 inhibitior | + | 0.7334 | 73.34% |
| OATP1B3 inhibitior | - | 0.3945 | 39.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5809 | 58.09% |
| P-glycoprotein inhibitior | - | 0.7637 | 76.37% |
| P-glycoprotein substrate | - | 0.8574 | 85.74% |
| CYP3A4 substrate | + | 0.5722 | 57.22% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.8940 | 89.40% |
| CYP2C9 inhibition | - | 0.6563 | 65.63% |
| CYP2C19 inhibition | - | 0.8031 | 80.31% |
| CYP2D6 inhibition | - | 0.9020 | 90.20% |
| CYP1A2 inhibition | - | 0.5946 | 59.46% |
| CYP2C8 inhibition | + | 0.5077 | 50.77% |
| CYP inhibitory promiscuity | - | 0.6173 | 61.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6364 | 63.64% |
| Carcinogenicity (trinary) | Non-required | 0.4978 | 49.78% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.6882 | 68.82% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.9030 | 90.30% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7071 | 70.71% |
| Micronuclear | + | 0.6274 | 62.74% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8792 | 87.92% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6116 | 61.16% |
| Acute Oral Toxicity (c) | II | 0.4685 | 46.85% |
| Estrogen receptor binding | + | 0.8749 | 87.49% |
| Androgen receptor binding | - | 0.5205 | 52.05% |
| Thyroid receptor binding | + | 0.5623 | 56.23% |
| Glucocorticoid receptor binding | + | 0.7697 | 76.97% |
| Aromatase binding | + | 0.5345 | 53.45% |
| PPAR gamma | + | 0.7161 | 71.61% |
| Honey bee toxicity | - | 0.8741 | 87.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.31% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.45% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.98% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.55% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.49% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.30% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.32% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.42% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.94% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.10% | 94.00% |
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| PubChem | 162977628 |
| LOTUS | LTS0094455 |
| wikiData | Q105297771 |