3,5-dichloro-3-de-O-methylsulochrin
| Internal ID | c59714ec-2f77-40fb-ba5d-01f2faac6a43 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12Cl2O7/c1-5-11(17)14(22)10(15(23)12(5)18)13(21)9-7(16(24)25-2)3-6(19)4-8(9)20/h3-4,19-20,22-23H,1-2H3 |
| InChI Key | SFJQFMIMZJIZHP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H12Cl2O7 |
| Molecular Weight | 387.20 g/mol |
| Exact Mass | 385.9960081 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate |
| RefChem:91467 |
| Methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoic acid |
| CHEMBL3752785 |
| CHEBI:214786 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9511 | 95.11% |
| Caco-2 | + | 0.6234 | 62.34% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8603 | 86.03% |
| OATP2B1 inhibitior | - | 0.7025 | 70.25% |
| OATP1B1 inhibitior | + | 0.8311 | 83.11% |
| OATP1B3 inhibitior | + | 0.7935 | 79.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6378 | 63.78% |
| P-glycoprotein inhibitior | - | 0.8279 | 82.79% |
| P-glycoprotein substrate | - | 0.8690 | 86.90% |
| CYP3A4 substrate | + | 0.5416 | 54.16% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.8961 | 89.61% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.7085 | 70.85% |
| CYP2D6 inhibition | - | 0.8861 | 88.61% |
| CYP1A2 inhibition | - | 0.5107 | 51.07% |
| CYP2C8 inhibition | + | 0.6969 | 69.69% |
| CYP inhibitory promiscuity | - | 0.5749 | 57.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6464 | 64.64% |
| Carcinogenicity (trinary) | Non-required | 0.5500 | 55.00% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | + | 0.7312 | 73.12% |
| Skin irritation | - | 0.6600 | 66.00% |
| Skin corrosion | - | 0.8503 | 85.03% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5583 | 55.83% |
| Micronuclear | + | 0.6574 | 65.74% |
| Hepatotoxicity | + | 0.6315 | 63.15% |
| skin sensitisation | - | 0.8484 | 84.84% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5935 | 59.35% |
| Acute Oral Toxicity (c) | III | 0.4639 | 46.39% |
| Estrogen receptor binding | + | 0.9162 | 91.62% |
| Androgen receptor binding | - | 0.4877 | 48.77% |
| Thyroid receptor binding | + | 0.5845 | 58.45% |
| Glucocorticoid receptor binding | + | 0.8638 | 86.38% |
| Aromatase binding | + | 0.5806 | 58.06% |
| PPAR gamma | + | 0.8088 | 80.88% |
| Honey bee toxicity | - | 0.9430 | 94.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 97.84% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.45% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.24% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.35% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.85% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.73% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.55% | 90.93% |
| CHEMBL3194 | P02766 | Transthyretin | 87.41% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.81% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.79% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.59% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.84% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.80% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.64% | 86.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.62% | 96.12% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.12% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127037583 |
| LOTUS | LTS0152247 |
| wikiData | Q104197237 |