[2-[2-(Hydroxymethyl)oxiran-2-yl]-5-(2-methylpropoxymethyl)phenyl] 2-methylpropanoate
| Internal ID | 59c6dadb-c334-4ada-ac1b-4062f4528d0f |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [2-[2-(hydroxymethyl)oxiran-2-yl]-5-(2-methylpropoxymethyl)phenyl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)COCC1=CC(=C(C=C1)C2(CO2)CO)OC(=O)C(C)C |
| SMILES (Isomeric) | CC(C)COCC1=CC(=C(C=C1)C2(CO2)CO)OC(=O)C(C)C |
| InChI | InChI=1S/C18H26O5/c1-12(2)8-21-9-14-5-6-15(18(10-19)11-22-18)16(7-14)23-17(20)13(3)4/h5-7,12-13,19H,8-11H2,1-4H3 |
| InChI Key | FJXYDZIMINGLJK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O5 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [2-[2-(Hydroxymethyl)oxiran-2-yl]-5-(2-methylpropoxymethyl)phenyl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-hydroxymethyloxiran-2-yl-5-2-methylpropoxymethylphenyl-2-methylpropanoate.jpg "2D Structure of [2-[2-(Hydroxymethyl)oxiran-2-yl]-5-(2-methylpropoxymethyl)phenyl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9349 | 93.49% |
| Caco-2 | + | 0.7422 | 74.22% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8584 | 85.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9194 | 91.94% |
| OATP1B3 inhibitior | + | 0.9140 | 91.40% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6711 | 67.11% |
| P-glycoprotein inhibitior | - | 0.8400 | 84.00% |
| P-glycoprotein substrate | - | 0.5216 | 52.16% |
| CYP3A4 substrate | + | 0.5879 | 58.79% |
| CYP2C9 substrate | - | 0.5986 | 59.86% |
| CYP2D6 substrate | - | 0.8619 | 86.19% |
| CYP3A4 inhibition | + | 0.5582 | 55.82% |
| CYP2C9 inhibition | - | 0.5842 | 58.42% |
| CYP2C19 inhibition | - | 0.6256 | 62.56% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.6627 | 66.27% |
| CYP2C8 inhibition | - | 0.6615 | 66.15% |
| CYP inhibitory promiscuity | - | 0.7908 | 79.08% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4957 | 49.57% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.7265 | 72.65% |
| Skin irritation | - | 0.8211 | 82.11% |
| Skin corrosion | - | 0.9645 | 96.45% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5334 | 53.34% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | - | 0.5725 | 57.25% |
| skin sensitisation | - | 0.6965 | 69.65% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4789 | 47.89% |
| Acute Oral Toxicity (c) | III | 0.5620 | 56.20% |
| Estrogen receptor binding | + | 0.6791 | 67.91% |
| Androgen receptor binding | + | 0.8064 | 80.64% |
| Thyroid receptor binding | + | 0.6507 | 65.07% |
| Glucocorticoid receptor binding | - | 0.5101 | 51.01% |
| Aromatase binding | + | 0.6683 | 66.83% |
| PPAR gamma | + | 0.6013 | 60.13% |
| Honey bee toxicity | - | 0.7197 | 71.97% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9278 | 92.78% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.82% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.76% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.21% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.07% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.90% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.51% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.46% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.84% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.31% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.48% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.11% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.85% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.35% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.35% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.34% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.69% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162943025 |
| LOTUS | LTS0140436 |
| wikiData | Q104996409 |