methyl 2-[(3S,5R)-5-hexadecyl-3,5-dimethyl-dioxolan-3-yl]acetate
| Internal ID | 27119e28-56d5-4568-ae31-5feb19aba24c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 2-[(3S,5R)-5-hexadecyl-3,5-dimethyldioxolan-3-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(2)21-24(3,28-27-23)20-22(25)26-4/h5-21H2,1-4H3/t23-,24-/m1/s1 |
| InChI Key | DVDILLRCOVOIFH-DNQXCXABSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H46O4 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| methyl 2-[(3S,5R)-5-hexadecyl-3,5-dimethyl-dioxolan-3-yl]acetate |
![2D Structure of methyl 2-[(3S,5R)-5-hexadecyl-3,5-dimethyl-dioxolan-3-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-3s5r-5-hexadecyl-35-dimethyl-dioxolan-3-ylacetate.jpg "2D Structure of methyl 2-[(3S,5R)-5-hexadecyl-3,5-dimethyl-dioxolan-3-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.6373 | 63.73% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5542 | 55.42% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9091 | 90.91% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein inhibitior | - | 0.5673 | 56.73% |
| P-glycoprotein substrate | - | 0.7659 | 76.59% |
| CYP3A4 substrate | + | 0.5343 | 53.43% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.9052 | 90.52% |
| CYP2C9 inhibition | - | 0.7040 | 70.40% |
| CYP2C19 inhibition | - | 0.7598 | 75.98% |
| CYP2D6 inhibition | - | 0.9219 | 92.19% |
| CYP1A2 inhibition | - | 0.7581 | 75.81% |
| CYP2C8 inhibition | - | 0.7752 | 77.52% |
| CYP inhibitory promiscuity | - | 0.8625 | 86.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6263 | 62.63% |
| Eye corrosion | - | 0.8871 | 88.71% |
| Eye irritation | - | 0.4893 | 48.93% |
| Skin irritation | - | 0.7290 | 72.90% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4670 | 46.70% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5140 | 51.40% |
| skin sensitisation | - | 0.7958 | 79.58% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6815 | 68.15% |
| Acute Oral Toxicity (c) | III | 0.5257 | 52.57% |
| Estrogen receptor binding | + | 0.6023 | 60.23% |
| Androgen receptor binding | + | 0.5669 | 56.69% |
| Thyroid receptor binding | - | 0.5188 | 51.88% |
| Glucocorticoid receptor binding | + | 0.5771 | 57.71% |
| Aromatase binding | - | 0.4920 | 49.20% |
| PPAR gamma | + | 0.5816 | 58.16% |
| Honey bee toxicity | - | 0.9646 | 96.46% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.8018 | 80.18% |
| Fish aquatic toxicity | + | 0.8838 | 88.38% |
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 | 96.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.09% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.39% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.29% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.12% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.62% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.28% | 89.63% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.55% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.32% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.12% | 96.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.90% | 85.30% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.96% | 92.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.96% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.59% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.33% | 91.19% |
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 | 49831452 |
| LOTUS | LTS0062671 |
| wikiData | Q104989910 |