2,2',4,4'-Tetrahyoxy-8'-methyl-6-methoxyacylethyldiphenylmethanone
| Internal ID | 5623e048-5be6-439d-ada8-56fb0489edcf |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | methyl 2-[2-(2,4-dihydroxy-6-methylbenzoyl)-3,5-dihydroxyphenyl]acetate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)C2=C(C=C(C=C2O)O)CC(=O)OC)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)C2=C(C=C(C=C2O)O)CC(=O)OC)O)O |
| InChI | InChI=1S/C17H16O7/c1-8-3-10(18)6-12(20)15(8)17(23)16-9(5-14(22)24-2)4-11(19)7-13(16)21/h3-4,6-7,18-21H,5H2,1-2H3 |
| InChI Key | BLJZEXDNDYBGEE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H16O7 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9123 | 91.23% |
| Caco-2 | + | 0.6433 | 64.33% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8603 | 86.03% |
| OATP2B1 inhibitior | - | 0.5622 | 56.22% |
| OATP1B1 inhibitior | + | 0.9428 | 94.28% |
| OATP1B3 inhibitior | + | 0.8622 | 86.22% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7832 | 78.32% |
| P-glycoprotein inhibitior | - | 0.8275 | 82.75% |
| P-glycoprotein substrate | - | 0.8906 | 89.06% |
| CYP3A4 substrate | - | 0.5441 | 54.41% |
| CYP2C9 substrate | - | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.6372 | 63.72% |
| CYP2C9 inhibition | - | 0.5329 | 53.29% |
| CYP2C19 inhibition | + | 0.5330 | 53.30% |
| CYP2D6 inhibition | - | 0.5566 | 55.66% |
| CYP1A2 inhibition | - | 0.5434 | 54.34% |
| CYP2C8 inhibition | - | 0.5738 | 57.38% |
| CYP inhibitory promiscuity | - | 0.5485 | 54.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7703 | 77.03% |
| Carcinogenicity (trinary) | Non-required | 0.7911 | 79.11% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.5782 | 57.82% |
| Skin irritation | - | 0.8184 | 81.84% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4693 | 46.93% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9475 | 94.75% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5094 | 50.94% |
| Acute Oral Toxicity (c) | III | 0.5439 | 54.39% |
| Estrogen receptor binding | + | 0.8549 | 85.49% |
| Androgen receptor binding | + | 0.5756 | 57.56% |
| Thyroid receptor binding | - | 0.5766 | 57.66% |
| Glucocorticoid receptor binding | + | 0.6945 | 69.45% |
| Aromatase binding | + | 0.5924 | 59.24% |
| PPAR gamma | + | 0.7093 | 70.93% |
| Honey bee toxicity | - | 0.9227 | 92.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 97.24% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.67% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.30% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.21% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.71% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.30% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.28% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.67% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.84% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.60% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.42% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.99% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.97% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.94% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584253 |
| LOTUS | LTS0046925 |
| wikiData | Q77281504 |