(4-Hydroxy-2,3-dimethoxyphenyl)(phenyl)methanone
| Internal ID | 6ad72aa8-cef9-4677-b71a-cfe69b49dbf3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | (4-hydroxy-2,3-dimethoxyphenyl)-phenylmethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O4/c1-18-14-11(8-9-12(16)15(14)19-2)13(17)10-6-4-3-5-7-10/h3-9,16H,1-2H3 |
| InChI Key | MCDWVKGOMYTRRH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H14O4 |
| Molecular Weight | 258.27 g/mol |
| Exact Mass | 258.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 872881-75-9 |
| SCHEMBL7767220 |
| CHEMBL3093576 |
| DTXSID40631236 |
| (4-hydroxy-2,3-dimethoxyphenyl)phenylmethanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.6980 | 69.80% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.9016 | 90.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9601 | 96.01% |
| OATP1B3 inhibitior | + | 0.9762 | 97.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6444 | 64.44% |
| P-glycoprotein inhibitior | - | 0.7433 | 74.33% |
| P-glycoprotein substrate | - | 0.9693 | 96.93% |
| CYP3A4 substrate | - | 0.6815 | 68.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7139 | 71.39% |
| CYP3A4 inhibition | - | 0.7408 | 74.08% |
| CYP2C9 inhibition | - | 0.9547 | 95.47% |
| CYP2C19 inhibition | + | 0.7440 | 74.40% |
| CYP2D6 inhibition | - | 0.9002 | 90.02% |
| CYP1A2 inhibition | + | 0.8074 | 80.74% |
| CYP2C8 inhibition | - | 0.6110 | 61.10% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7654 | 76.54% |
| Carcinogenicity (trinary) | Non-required | 0.6407 | 64.07% |
| Eye corrosion | - | 0.8947 | 89.47% |
| Eye irritation | + | 0.9381 | 93.81% |
| Skin irritation | - | 0.5500 | 55.00% |
| Skin corrosion | - | 0.9807 | 98.07% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6560 | 65.60% |
| Micronuclear | + | 0.6133 | 61.33% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8904 | 89.04% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4527 | 45.27% |
| Acute Oral Toxicity (c) | III | 0.6922 | 69.22% |
| Estrogen receptor binding | + | 0.9500 | 95.00% |
| Androgen receptor binding | + | 0.5311 | 53.11% |
| Thyroid receptor binding | + | 0.7364 | 73.64% |
| Glucocorticoid receptor binding | + | 0.7489 | 74.89% |
| Aromatase binding | + | 0.8188 | 81.88% |
| PPAR gamma | - | 0.4887 | 48.87% |
| Honey bee toxicity | - | 0.9529 | 95.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9596 | 95.96% |
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 | 92.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.78% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.91% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.59% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.67% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.09% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.47% | 98.95% |
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 | 23192357 |
| LOTUS | LTS0199490 |
| wikiData | Q82538384 |