[2-(2-Acetyloxytridecyl)-4-hydroxy-6-methoxyphenyl] acetate
| Internal ID | c8143f11-9c6a-470a-be79-4d5fa19f325d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [2-(2-acetyloxytridecyl)-4-hydroxy-6-methoxyphenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O6/c1-5-6-7-8-9-10-11-12-13-14-22(29-18(2)25)16-20-15-21(27)17-23(28-4)24(20)30-19(3)26/h15,17,22,27H,5-14,16H2,1-4H3 |
| InChI Key | FMWJIAURUGHRHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O6 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [2-(2-Acetyloxytridecyl)-4-hydroxy-6-methoxyphenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-acetyloxytridecyl-4-hydroxy-6-methoxyphenyl-acetate.jpg "2D Structure of [2-(2-Acetyloxytridecyl)-4-hydroxy-6-methoxyphenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | + | 0.6338 | 63.38% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8915 | 89.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8988 | 89.88% |
| OATP1B3 inhibitior | + | 0.8668 | 86.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9254 | 92.54% |
| P-glycoprotein inhibitior | + | 0.6501 | 65.01% |
| P-glycoprotein substrate | - | 0.5571 | 55.71% |
| CYP3A4 substrate | + | 0.5786 | 57.86% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.7795 | 77.95% |
| CYP3A4 inhibition | - | 0.6487 | 64.87% |
| CYP2C9 inhibition | - | 0.8528 | 85.28% |
| CYP2C19 inhibition | + | 0.5738 | 57.38% |
| CYP2D6 inhibition | - | 0.8761 | 87.61% |
| CYP1A2 inhibition | - | 0.5161 | 51.61% |
| CYP2C8 inhibition | + | 0.6970 | 69.70% |
| CYP inhibitory promiscuity | - | 0.9162 | 91.62% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.7558 | 75.58% |
| Carcinogenicity (trinary) | Non-required | 0.6930 | 69.30% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.8630 | 86.30% |
| Skin irritation | - | 0.8055 | 80.55% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7694 | 76.94% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| skin sensitisation | - | 0.8170 | 81.70% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5364 | 53.64% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6540 | 65.40% |
| Acute Oral Toxicity (c) | III | 0.4774 | 47.74% |
| Estrogen receptor binding | + | 0.6447 | 64.47% |
| Androgen receptor binding | + | 0.5858 | 58.58% |
| Thyroid receptor binding | - | 0.5879 | 58.79% |
| Glucocorticoid receptor binding | + | 0.7239 | 72.39% |
| Aromatase binding | - | 0.5780 | 57.80% |
| PPAR gamma | + | 0.6522 | 65.22% |
| Honey bee toxicity | - | 0.8157 | 81.57% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8278 | 82.78% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.55% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.71% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.92% | 91.81% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.75% | 90.20% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.38% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.05% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.26% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.10% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.15% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.09% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.98% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.44% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.99% | 90.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.26% | 92.68% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.22% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.95% | 95.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.22% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75080617 |
| LOTUS | LTS0215806 |
| wikiData | Q104998102 |