2,2',5'-Trihydroxy-3-methoxy-3'-methylbenzophenone
| Internal ID | f983d87b-996b-4500-9e7c-de55b702e256 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | (2,5-dihydroxy-3-methylphenyl)-(2-hydroxy-3-methoxyphenyl)methanone |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)C(=O)C2=C(C(=CC=C2)OC)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)C(=O)C2=C(C(=CC=C2)OC)O)O |
| InChI | InChI=1S/C15H14O5/c1-8-6-9(16)7-11(13(8)17)14(18)10-4-3-5-12(20-2)15(10)19/h3-7,16-17,19H,1-2H3 |
| InChI Key | QHPKMMMSYHIHCT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H14O5 |
| Molecular Weight | 274.27 g/mol |
| Exact Mass | 274.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (2,5-dihydroxy-3-methylphenyl)-(2-hydroxy-3-methoxyphenyl)methanone |
| RefChem:80643 |
| CHEBI:212223 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.7460 | 74.60% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8921 | 89.21% |
| OATP2B1 inhibitior | - | 0.5704 | 57.04% |
| OATP1B1 inhibitior | + | 0.9652 | 96.52% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6200 | 62.00% |
| P-glycoprotein inhibitior | - | 0.8393 | 83.93% |
| P-glycoprotein substrate | - | 0.8396 | 83.96% |
| CYP3A4 substrate | - | 0.5364 | 53.64% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8031 | 80.31% |
| CYP3A4 inhibition | - | 0.7929 | 79.29% |
| CYP2C9 inhibition | - | 0.7808 | 78.08% |
| CYP2C19 inhibition | + | 0.7929 | 79.29% |
| CYP2D6 inhibition | - | 0.8438 | 84.38% |
| CYP1A2 inhibition | + | 0.8422 | 84.22% |
| CYP2C8 inhibition | + | 0.7346 | 73.46% |
| CYP inhibitory promiscuity | + | 0.5812 | 58.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7554 | 75.54% |
| Carcinogenicity (trinary) | Non-required | 0.6515 | 65.15% |
| Eye corrosion | - | 0.9221 | 92.21% |
| Eye irritation | + | 0.6900 | 69.00% |
| Skin irritation | - | 0.5906 | 59.06% |
| Skin corrosion | - | 0.9513 | 95.13% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5608 | 56.08% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5026 | 50.26% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4805 | 48.05% |
| Acute Oral Toxicity (c) | III | 0.7094 | 70.94% |
| Estrogen receptor binding | + | 0.8722 | 87.22% |
| Androgen receptor binding | + | 0.6627 | 66.27% |
| Thyroid receptor binding | + | 0.7082 | 70.82% |
| Glucocorticoid receptor binding | + | 0.8684 | 86.84% |
| Aromatase binding | + | 0.7448 | 74.48% |
| PPAR gamma | + | 0.6160 | 61.60% |
| Honey bee toxicity | - | 0.9425 | 94.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.39% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.87% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.65% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.13% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.03% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.04% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.45% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.45% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.09% | 90.20% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.58% | 97.36% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.11% | 89.62% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.79% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.28% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590410 |
| LOTUS | LTS0275094 |
| wikiData | Q104195829 |