[2-Benzoyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate
| Internal ID | 58de57fc-5221-4847-aefb-faae45cc90bd |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [2-benzoyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H22O8/c33-23-15-11-19(12-16-23)25-27(35)28(36)26(20-13-17-24(34)18-14-20)30(40-32(38)22-9-5-2-6-10-22)29(25)39-31(37)21-7-3-1-4-8-21/h1-18,33-36H |
| InChI Key | PKQWLKAIWLFHRO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H22O8 |
| Molecular Weight | 534.50 g/mol |
| Exact Mass | 534.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [2-Benzoyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-benzoyloxy-45-dihydroxy-36-bis4-hydroxyphenylphenyl-benzoate.jpg "2D Structure of [2-Benzoyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9462 | 94.62% |
| Caco-2 | - | 0.9022 | 90.22% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8968 | 89.68% |
| OATP2B1 inhibitior | + | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6808 | 68.08% |
| P-glycoprotein inhibitior | - | 0.4591 | 45.91% |
| P-glycoprotein substrate | - | 0.9757 | 97.57% |
| CYP3A4 substrate | - | 0.5971 | 59.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8216 | 82.16% |
| CYP3A4 inhibition | - | 0.9672 | 96.72% |
| CYP2C9 inhibition | - | 0.6431 | 64.31% |
| CYP2C19 inhibition | - | 0.9268 | 92.68% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.7888 | 78.88% |
| CYP2C8 inhibition | + | 0.9220 | 92.20% |
| CYP inhibitory promiscuity | - | 0.8758 | 87.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7597 | 75.97% |
| Carcinogenicity (trinary) | Non-required | 0.5744 | 57.44% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | + | 0.8676 | 86.76% |
| Skin irritation | - | 0.5940 | 59.40% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5521 | 55.21% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | - | 0.7653 | 76.53% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6023 | 60.23% |
| Acute Oral Toxicity (c) | III | 0.6800 | 68.00% |
| Estrogen receptor binding | + | 0.7465 | 74.65% |
| Androgen receptor binding | + | 0.8838 | 88.38% |
| Thyroid receptor binding | - | 0.5279 | 52.79% |
| Glucocorticoid receptor binding | + | 0.5438 | 54.38% |
| Aromatase binding | - | 0.7326 | 73.26% |
| PPAR gamma | + | 0.5874 | 58.74% |
| Honey bee toxicity | - | 0.8957 | 89.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 |
|---|---|---|---|---|
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.57% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.08% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.39% | 94.62% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 89.32% | 88.18% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 89.14% | 97.53% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.72% | 91.71% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.19% | 94.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.11% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.89% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.54% | 95.50% |
| CHEMBL2276 | P45983 | c-Jun N-terminal kinase 1 | 83.55% | 96.90% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.44% | 92.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.54% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.03% | 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 | 101805645 |
| LOTUS | LTS0102966 |
| wikiData | Q105210577 |