Methyl 4-[(4-ethyl-2-methyl-5-propyloxolan-2-yl)methyl]-3-hydroxyhexanoate
| Internal ID | 5be43221-ebdc-4b0b-89cc-28ad37010da9 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | methyl 4-[(4-ethyl-2-methyl-5-propyloxolan-2-yl)methyl]-3-hydroxyhexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H34O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h13-16,19H,6-12H2,1-5H3 |
| InChI Key | QTIDITTUVQRPIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H34O4 |
| Molecular Weight | 314.50 g/mol |
| Exact Mass | 314.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[(4-ethyl-2-methyl-5-propyloxolan-2-yl)methyl]-3-hydroxyhexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4-4-ethyl-2-methyl-5-propyloxolan-2-ylmethyl-3-hydroxyhexanoate.jpg "2D Structure of Methyl 4-[(4-ethyl-2-methyl-5-propyloxolan-2-yl)methyl]-3-hydroxyhexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | + | 0.6723 | 67.23% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6732 | 67.32% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6474 | 64.74% |
| P-glycoprotein inhibitior | - | 0.7526 | 75.26% |
| P-glycoprotein substrate | - | 0.5445 | 54.45% |
| CYP3A4 substrate | + | 0.6009 | 60.09% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.8005 | 80.05% |
| CYP2C9 inhibition | - | 0.6868 | 68.68% |
| CYP2C19 inhibition | - | 0.8144 | 81.44% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.8109 | 81.09% |
| CYP2C8 inhibition | - | 0.8248 | 82.48% |
| CYP inhibitory promiscuity | - | 0.9251 | 92.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6761 | 67.61% |
| Eye corrosion | - | 0.9622 | 96.22% |
| Eye irritation | - | 0.7679 | 76.79% |
| Skin irritation | - | 0.6483 | 64.83% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6411 | 64.11% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8177 | 81.77% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6780 | 67.80% |
| Acute Oral Toxicity (c) | III | 0.4292 | 42.92% |
| Estrogen receptor binding | + | 0.6802 | 68.02% |
| Androgen receptor binding | - | 0.5381 | 53.81% |
| Thyroid receptor binding | + | 0.6169 | 61.69% |
| Glucocorticoid receptor binding | - | 0.4907 | 49.07% |
| Aromatase binding | - | 0.7031 | 70.31% |
| PPAR gamma | - | 0.7635 | 76.35% |
| Honey bee toxicity | - | 0.8222 | 82.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8727 | 87.27% |
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 | 98.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.22% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.12% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.95% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.14% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.67% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.66% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.27% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.09% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.96% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.92% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.55% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.38% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.94% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.93% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.65% | 98.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.33% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.91% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.01% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.67% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837486 |
| LOTUS | LTS0162566 |
| wikiData | Q105227732 |