[2,4,5-Tribenzoyloxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate
| Internal ID | c66b4361-5a83-46da-b694-6777d2e52a2f |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [2,4,5-tribenzoyloxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H30O10/c47-35-25-21-29(22-26-35)37-39(53-43(49)31-13-5-1-6-14-31)40(54-44(50)32-15-7-2-8-16-32)38(30-23-27-36(48)28-24-30)42(56-46(52)34-19-11-4-12-20-34)41(37)55-45(51)33-17-9-3-10-18-33/h1-28,47-48H |
| InChI Key | YQXQPFVKAKMKQU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H30O10 |
| Molecular Weight | 742.70 g/mol |
| Exact Mass | 742.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 9.31 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [2,4,5-Tribenzoyloxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/245-tribenzoyloxy-36-bis4-hydroxyphenylphenyl-benzoate.jpg "2D Structure of [2,4,5-Tribenzoyloxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9689 | 96.89% |
| Caco-2 | - | 0.8336 | 83.36% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9060 | 90.60% |
| OATP2B1 inhibitior | - | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.8378 | 83.78% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8044 | 80.44% |
| P-glycoprotein inhibitior | + | 0.6620 | 66.20% |
| P-glycoprotein substrate | - | 0.9786 | 97.86% |
| CYP3A4 substrate | - | 0.6283 | 62.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8123 | 81.23% |
| CYP3A4 inhibition | - | 0.9753 | 97.53% |
| CYP2C9 inhibition | + | 0.5815 | 58.15% |
| CYP2C19 inhibition | - | 0.8565 | 85.65% |
| CYP2D6 inhibition | - | 0.9472 | 94.72% |
| CYP1A2 inhibition | - | 0.8505 | 85.05% |
| CYP2C8 inhibition | + | 0.8532 | 85.32% |
| CYP inhibitory promiscuity | - | 0.7870 | 78.70% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7597 | 75.97% |
| Carcinogenicity (trinary) | Non-required | 0.5963 | 59.63% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | + | 0.6432 | 64.32% |
| Skin irritation | - | 0.5876 | 58.76% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5972 | 59.72% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5751 | 57.51% |
| skin sensitisation | - | 0.8207 | 82.07% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5207 | 52.07% |
| Acute Oral Toxicity (c) | III | 0.6922 | 69.22% |
| Estrogen receptor binding | + | 0.7435 | 74.35% |
| Androgen receptor binding | + | 0.8954 | 89.54% |
| Thyroid receptor binding | - | 0.5850 | 58.50% |
| Glucocorticoid receptor binding | - | 0.5332 | 53.32% |
| Aromatase binding | - | 0.7997 | 79.97% |
| PPAR gamma | + | 0.5492 | 54.92% |
| Honey bee toxicity | - | 0.8316 | 83.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 91.91% | 97.53% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 90.78% | 88.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.90% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.87% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.67% | 94.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.08% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.70% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.97% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.19% | 91.71% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.98% | 94.97% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.77% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.62% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.33% | 94.08% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.55% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.51% | 99.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.13% | 100.00% |
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 | 101735696 |
| LOTUS | LTS0173624 |
| wikiData | Q105352635 |