Methyl 4-[(4-ethyl-2-methyl-5-prop-1-enyloxolan-2-yl)methyl]-3-hydroxyhexanoate
| Internal ID | e9b1dcf2-82c0-4f08-b068-325bc21a2ba9 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | methyl 4-[(4-ethyl-2-methyl-5-prop-1-enyloxolan-2-yl)methyl]-3-hydroxyhexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h6,9,13-16,19H,7-8,10-12H2,1-5H3 |
| InChI Key | BMDDBWUMPTVTHL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H32O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[(4-ethyl-2-methyl-5-prop-1-enyloxolan-2-yl)methyl]-3-hydroxyhexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4-4-ethyl-2-methyl-5-prop-1-enyloxolan-2-ylmethyl-3-hydroxyhexanoate.jpg "2D Structure of Methyl 4-[(4-ethyl-2-methyl-5-prop-1-enyloxolan-2-yl)methyl]-3-hydroxyhexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.6989 | 69.89% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5877 | 58.77% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8733 | 87.33% |
| OATP1B3 inhibitior | + | 0.9142 | 91.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5184 | 51.84% |
| P-glycoprotein inhibitior | - | 0.7368 | 73.68% |
| P-glycoprotein substrate | - | 0.5853 | 58.53% |
| CYP3A4 substrate | + | 0.6120 | 61.20% |
| CYP2C9 substrate | - | 0.8456 | 84.56% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.8263 | 82.63% |
| CYP2C9 inhibition | - | 0.7419 | 74.19% |
| CYP2C19 inhibition | - | 0.7872 | 78.72% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | - | 0.8124 | 81.24% |
| CYP2C8 inhibition | - | 0.7351 | 73.51% |
| CYP inhibitory promiscuity | - | 0.8802 | 88.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6331 | 63.31% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.6432 | 64.32% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7912 | 79.12% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5091 | 50.91% |
| skin sensitisation | - | 0.7016 | 70.16% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5746 | 57.46% |
| Acute Oral Toxicity (c) | III | 0.4752 | 47.52% |
| Estrogen receptor binding | + | 0.6710 | 67.10% |
| Androgen receptor binding | - | 0.5972 | 59.72% |
| Thyroid receptor binding | + | 0.5971 | 59.71% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.8016 | 80.16% |
| PPAR gamma | - | 0.6974 | 69.74% |
| Honey bee toxicity | - | 0.7130 | 71.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9576 | 95.76% |
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 | 98.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.52% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.54% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.19% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.95% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.79% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.14% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.55% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.74% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.16% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.11% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.92% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.86% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.49% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.48% | 95.93% |
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 | 73837487 |
| LOTUS | LTS0128579 |
| wikiData | Q104938349 |