2,2',3,5'-Tetrahydroxy-3'-methylbenzophenone
| Internal ID | 54e45d2c-6a09-449a-9c98-1a24cc331ab0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | (2,5-dihydroxy-3-methylphenyl)-(2,3-dihydroxyphenyl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H12O5/c1-7-5-8(15)6-10(12(7)17)13(18)9-3-2-4-11(16)14(9)19/h2-6,15-17,19H,1H3 |
| InChI Key | ALWFRRLNOYSYCX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H12O5 |
| Molecular Weight | 260.24 g/mol |
| Exact Mass | 260.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| (2,5-dihydroxy-3-methylphenyl)-(2,3-dihydroxyphenyl)methanone |
| RefChem:80605 |
| CHEBI:212220 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | - | 0.6021 | 60.21% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8874 | 88.74% |
| OATP2B1 inhibitior | - | 0.6852 | 68.52% |
| OATP1B1 inhibitior | + | 0.9644 | 96.44% |
| OATP1B3 inhibitior | + | 0.9765 | 97.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7126 | 71.26% |
| P-glycoprotein inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein substrate | - | 0.8811 | 88.11% |
| CYP3A4 substrate | - | 0.6231 | 62.31% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8362 | 83.62% |
| CYP3A4 inhibition | - | 0.8183 | 81.83% |
| CYP2C9 inhibition | - | 0.6588 | 65.88% |
| CYP2C19 inhibition | - | 0.8507 | 85.07% |
| CYP2D6 inhibition | - | 0.9329 | 93.29% |
| CYP1A2 inhibition | + | 0.8664 | 86.64% |
| CYP2C8 inhibition | + | 0.4617 | 46.17% |
| CYP inhibitory promiscuity | - | 0.6333 | 63.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7234 | 72.34% |
| Carcinogenicity (trinary) | Non-required | 0.5816 | 58.16% |
| Eye corrosion | - | 0.9515 | 95.15% |
| Eye irritation | + | 0.6816 | 68.16% |
| Skin irritation | + | 0.6437 | 64.37% |
| Skin corrosion | - | 0.7022 | 70.22% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7738 | 77.38% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7190 | 71.90% |
| skin sensitisation | + | 0.6238 | 62.38% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6700 | 67.00% |
| Acute Oral Toxicity (c) | III | 0.8470 | 84.70% |
| Estrogen receptor binding | + | 0.7857 | 78.57% |
| Androgen receptor binding | + | 0.7724 | 77.24% |
| Thyroid receptor binding | + | 0.5602 | 56.02% |
| Glucocorticoid receptor binding | + | 0.9388 | 93.88% |
| Aromatase binding | + | 0.6799 | 67.99% |
| PPAR gamma | + | 0.6835 | 68.35% |
| Honey bee toxicity | - | 0.9747 | 97.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9790 | 97.90% |
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 | 93.90% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.79% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.24% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.47% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.81% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.51% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.05% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.37% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.16% | 99.23% |
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 | 139590409 |
| LOTUS | LTS0177731 |
| wikiData | Q104085432 |