[(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate
| Internal ID | 80db42b6-fcc4-44ec-ba08-42ce9b5cf2dd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O6/c1-18(2)10-9-15-22(32-26(29)20-13-7-4-8-14-20)24-21(27)16-30-23(24)17-31-25(28)19-11-5-3-6-12-19/h3-8,11-14,18,22-24H,9-10,15-17H2,1-2H3/t22-,23-,24+/m0/s1 |
| InChI Key | HRJWHNUFVIACBL-KMDXXIMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H30O6 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r-3-1s-1-benzoyloxy-5-methylhexyl-4-oxooxolan-2-ylmethyl-benzoate.jpg "2D Structure of [(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.5371 | 53.71% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8517 | 85.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.9186 | 91.86% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9600 | 96.00% |
| P-glycoprotein inhibitior | + | 0.9182 | 91.82% |
| P-glycoprotein substrate | - | 0.6695 | 66.95% |
| CYP3A4 substrate | + | 0.5580 | 55.80% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8579 | 85.79% |
| CYP3A4 inhibition | - | 0.6047 | 60.47% |
| CYP2C9 inhibition | - | 0.5318 | 53.18% |
| CYP2C19 inhibition | + | 0.6033 | 60.33% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.6683 | 66.83% |
| CYP2C8 inhibition | - | 0.7596 | 75.96% |
| CYP inhibitory promiscuity | - | 0.6252 | 62.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.8216 | 82.16% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8106 | 81.06% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5730 | 57.30% |
| skin sensitisation | - | 0.9244 | 92.44% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8667 | 86.67% |
| Acute Oral Toxicity (c) | III | 0.5863 | 58.63% |
| Estrogen receptor binding | + | 0.5430 | 54.30% |
| Androgen receptor binding | - | 0.5649 | 56.49% |
| Thyroid receptor binding | - | 0.6186 | 61.86% |
| Glucocorticoid receptor binding | - | 0.5742 | 57.42% |
| Aromatase binding | - | 0.6284 | 62.84% |
| PPAR gamma | - | 0.5234 | 52.34% |
| Honey bee toxicity | - | 0.9428 | 94.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 95.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.00% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.49% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.37% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.97% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.67% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.66% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.52% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.21% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.11% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 84.50% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.95% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.54% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 82.41% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.34% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.21% | 93.31% |
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 | 163188057 |
| LOTUS | LTS0147251 |
| wikiData | Q105032704 |