[(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate
| Internal ID | 8e68ea1c-e8bb-45fd-91b6-abcbd0d1cac2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H26O8/c33-29(23-13-5-1-6-14-23)37-21-27(39-31(35)25-17-9-3-10-18-25)28(40-32(36)26-19-11-4-12-20-26)22-38-30(34)24-15-7-2-8-16-24/h1-20,27-28H,21-22H2/t27-,28-/m1/s1 |
| InChI Key | AIHONOKZTOHIER-VSGBNLITSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H26O8 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r-234-tribenzoyloxybutyl-benzoate.jpg "2D Structure of [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9547 | 95.47% |
| Caco-2 | - | 0.5467 | 54.67% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9062 | 90.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9616 | 96.16% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5841 | 58.41% |
| P-glycoprotein inhibitior | + | 0.7054 | 70.54% |
| P-glycoprotein substrate | - | 0.9744 | 97.44% |
| CYP3A4 substrate | - | 0.6917 | 69.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8196 | 81.96% |
| CYP3A4 inhibition | - | 0.8230 | 82.30% |
| CYP2C9 inhibition | + | 0.7720 | 77.20% |
| CYP2C19 inhibition | + | 0.7677 | 76.77% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | - | 0.5556 | 55.56% |
| CYP2C8 inhibition | - | 0.8001 | 80.01% |
| CYP inhibitory promiscuity | + | 0.7558 | 75.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6697 | 66.97% |
| Carcinogenicity (trinary) | Non-required | 0.5689 | 56.89% |
| Eye corrosion | - | 0.8553 | 85.53% |
| Eye irritation | - | 0.5768 | 57.68% |
| Skin irritation | - | 0.8676 | 86.76% |
| Skin corrosion | - | 0.9765 | 97.65% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7971 | 79.71% |
| Micronuclear | - | 0.6667 | 66.67% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7590 | 75.90% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6205 | 62.05% |
| Acute Oral Toxicity (c) | III | 0.6678 | 66.78% |
| Estrogen receptor binding | + | 0.8001 | 80.01% |
| Androgen receptor binding | - | 0.5261 | 52.61% |
| Thyroid receptor binding | - | 0.6569 | 65.69% |
| Glucocorticoid receptor binding | - | 0.6409 | 64.09% |
| Aromatase binding | - | 0.7753 | 77.53% |
| PPAR gamma | - | 0.6396 | 63.96% |
| Honey bee toxicity | - | 0.9327 | 93.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9769 | 97.69% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.76% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.03% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.36% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.84% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.45% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.88% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.26% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.98% | 100.00% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 80.37% | 88.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46880156 |
| LOTUS | LTS0249028 |
| wikiData | Q105177726 |