Methyl 4-[[4-ethyl-5-(1-hydroxypropyl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
| Internal ID | 0405528f-52f3-420a-968d-41bdab5b8139 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | methyl 4-[[4-ethyl-5-(1-hydroxypropyl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H34O5/c1-6-12(15(20)9-16(21)22-5)10-18(4)11-13(7-2)17(23-18)14(19)8-3/h12-15,17,19-20H,6-11H2,1-5H3 |
| InChI Key | GMXFAZJVCDXUDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H34O5 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[[4-ethyl-5-(1-hydroxypropyl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4-4-ethyl-5-1-hydroxypropyl-2-methyloxolan-2-ylmethyl-3-hydroxyhexanoate.jpg "2D Structure of Methyl 4-[[4-ethyl-5-(1-hydroxypropyl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9426 | 94.26% |
| Caco-2 | + | 0.5873 | 58.73% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6543 | 65.43% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9174 | 91.74% |
| OATP1B3 inhibitior | + | 0.8998 | 89.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6964 | 69.64% |
| P-glycoprotein inhibitior | - | 0.7061 | 70.61% |
| P-glycoprotein substrate | - | 0.5626 | 56.26% |
| CYP3A4 substrate | + | 0.6053 | 60.53% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.6594 | 65.94% |
| CYP2C9 inhibition | - | 0.7177 | 71.77% |
| CYP2C19 inhibition | - | 0.7225 | 72.25% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.7712 | 77.12% |
| CYP2C8 inhibition | - | 0.8182 | 81.82% |
| CYP inhibitory promiscuity | - | 0.8692 | 86.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6405 | 64.05% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.8822 | 88.22% |
| Skin irritation | - | 0.7123 | 71.23% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5144 | 51.44% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5216 | 52.16% |
| skin sensitisation | - | 0.7844 | 78.44% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5530 | 55.30% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5841 | 58.41% |
| Acute Oral Toxicity (c) | III | 0.3702 | 37.02% |
| Estrogen receptor binding | + | 0.6901 | 69.01% |
| Androgen receptor binding | + | 0.5524 | 55.24% |
| Thyroid receptor binding | + | 0.6482 | 64.82% |
| Glucocorticoid receptor binding | - | 0.5191 | 51.91% |
| Aromatase binding | - | 0.6716 | 67.16% |
| PPAR gamma | - | 0.7433 | 74.33% |
| Honey bee toxicity | - | 0.7973 | 79.73% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5663 | 56.63% |
| Fish aquatic toxicity | + | 0.8970 | 89.70% |
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 | 99.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.00% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.69% | 94.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.16% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.95% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.52% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.35% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.03% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.01% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.67% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.78% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.42% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.24% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.07% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.87% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.41% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.79% | 94.73% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.20% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837490 |
| LOTUS | LTS0213536 |
| wikiData | Q105012210 |