Methyl 2-[2-[2-hydroxy-3-(oxiran-2-yl)but-3-enyl]-3,3-dimethylcyclobutyl]prop-2-enoate
| Internal ID | 48460fd9-73de-4108-8446-6319ae0db19f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters |
| IUPAC Name | methyl 2-[2-[2-hydroxy-3-(oxiran-2-yl)but-3-enyl]-3,3-dimethylcyclobutyl]prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O4/c1-9(15(18)19-5)11-7-16(3,4)12(11)6-13(17)10(2)14-8-20-14/h11-14,17H,1-2,6-8H2,3-5H3 |
| InChI Key | KZIUKKDHFYKXJA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O4 |
| Molecular Weight | 280.36 g/mol |
| Exact Mass | 280.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[2-[2-hydroxy-3-(oxiran-2-yl)but-3-enyl]-3,3-dimethylcyclobutyl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-2-2-hydroxy-3-oxiran-2-ylbut-3-enyl-33-dimethylcyclobutylprop-2-enoate.jpg "2D Structure of Methyl 2-[2-[2-hydroxy-3-(oxiran-2-yl)but-3-enyl]-3,3-dimethylcyclobutyl]prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9452 | 94.52% |
| Caco-2 | + | 0.6478 | 64.78% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7704 | 77.04% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8937 | 89.37% |
| P-glycoprotein inhibitior | - | 0.8774 | 87.74% |
| P-glycoprotein substrate | - | 0.7051 | 70.51% |
| CYP3A4 substrate | + | 0.5953 | 59.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | - | 0.7058 | 70.58% |
| CYP2C9 inhibition | - | 0.6545 | 65.45% |
| CYP2C19 inhibition | - | 0.5858 | 58.58% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.7103 | 71.03% |
| CYP2C8 inhibition | - | 0.8255 | 82.55% |
| CYP inhibitory promiscuity | - | 0.8774 | 87.74% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.7428 | 74.28% |
| Carcinogenicity (trinary) | Non-required | 0.6488 | 64.88% |
| Eye corrosion | - | 0.9572 | 95.72% |
| Eye irritation | - | 0.8103 | 81.03% |
| Skin irritation | - | 0.6630 | 66.30% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3958 | 39.58% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.7326 | 73.26% |
| skin sensitisation | - | 0.5857 | 58.57% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5911 | 59.11% |
| Acute Oral Toxicity (c) | III | 0.4954 | 49.54% |
| Estrogen receptor binding | + | 0.7852 | 78.52% |
| Androgen receptor binding | - | 0.5292 | 52.92% |
| Thyroid receptor binding | + | 0.5720 | 57.20% |
| Glucocorticoid receptor binding | + | 0.7257 | 72.57% |
| Aromatase binding | - | 0.6094 | 60.94% |
| PPAR gamma | - | 0.6064 | 60.64% |
| Honey bee toxicity | - | 0.6131 | 61.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9748 | 97.48% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.43% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.22% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.50% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.30% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.57% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.17% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.37% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.82% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.49% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.72% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.65% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.33% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.56% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.36% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.47% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.31% | 89.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.29% | 85.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.23% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.06% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73804784 |
| LOTUS | LTS0039252 |
| wikiData | Q104170721 |