methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate
| Internal ID | f07a2194-e025-4efb-8c97-7ca9bf6a3a02 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O5/c1-6-12(15(20)9-16(21)22-5)10-18(4)11-13(7-2)17(23-18)14(19)8-3/h12-13,15,17,20H,6-11H2,1-5H3/t12-,13-,15-,17-,18-/m1/s1 |
| InChI Key | XWFAISHVLMANJS-RUEOWNRQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H32O5 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3r4r-4-2r4r5r-4-ethyl-2-methyl-5-propanoyloxolan-2-ylmethyl-3-hydroxyhexanoate.jpg "2D Structure of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9671 | 96.71% |
| Caco-2 | + | 0.5370 | 53.70% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7016 | 70.16% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9131 | 91.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5756 | 57.56% |
| P-glycoprotein inhibitior | - | 0.5854 | 58.54% |
| P-glycoprotein substrate | - | 0.5710 | 57.10% |
| CYP3A4 substrate | + | 0.5988 | 59.88% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.7365 | 73.65% |
| CYP2C9 inhibition | - | 0.7771 | 77.71% |
| CYP2C19 inhibition | - | 0.8029 | 80.29% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | - | 0.8211 | 82.11% |
| CYP2C8 inhibition | - | 0.7458 | 74.58% |
| CYP inhibitory promiscuity | - | 0.9560 | 95.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6510 | 65.10% |
| Eye corrosion | - | 0.9575 | 95.75% |
| Eye irritation | - | 0.8674 | 86.74% |
| Skin irritation | - | 0.7269 | 72.69% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3738 | 37.38% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.8027 | 80.27% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5458 | 54.58% |
| Acute Oral Toxicity (c) | III | 0.4807 | 48.07% |
| Estrogen receptor binding | + | 0.7915 | 79.15% |
| Androgen receptor binding | + | 0.5728 | 57.28% |
| Thyroid receptor binding | + | 0.5707 | 57.07% |
| Glucocorticoid receptor binding | + | 0.6415 | 64.15% |
| Aromatase binding | - | 0.6304 | 63.04% |
| PPAR gamma | - | 0.6424 | 64.24% |
| Honey bee toxicity | - | 0.7895 | 78.95% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9136 | 91.36% |
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 | 98.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.24% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.02% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.90% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.02% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.04% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.95% | 92.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.82% | 98.59% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.65% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.15% | 97.09% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.56% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.51% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.11% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.89% | 82.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.40% | 90.17% |
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 | 10359164 |
| LOTUS | LTS0214150 |
| wikiData | Q105343345 |