1-(2-Formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl acetate
| Internal ID | 78adecd5-3a41-478a-93df-c4b9e07e5194 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O6/c1-4-5-6-7-8-9-10-11-12-13-18(29-17(2)25)14-19-20(16-24)21(26)15-22(28-3)23(19)27/h15-16,18,26-27H,4-14H2,1-3H3 |
| InChI Key | YGCZLNCYLTXJRW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O6 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9679 | 96.79% |
| Caco-2 | + | 0.4891 | 48.91% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9041 | 90.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7639 | 76.39% |
| OATP1B3 inhibitior | + | 0.8147 | 81.47% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7814 | 78.14% |
| P-glycoprotein inhibitior | - | 0.5172 | 51.72% |
| P-glycoprotein substrate | - | 0.5183 | 51.83% |
| CYP3A4 substrate | + | 0.5702 | 57.02% |
| CYP2C9 substrate | - | 0.7763 | 77.63% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.5630 | 56.30% |
| CYP2C9 inhibition | - | 0.8149 | 81.49% |
| CYP2C19 inhibition | - | 0.5730 | 57.30% |
| CYP2D6 inhibition | - | 0.8625 | 86.25% |
| CYP1A2 inhibition | + | 0.5883 | 58.83% |
| CYP2C8 inhibition | + | 0.6236 | 62.36% |
| CYP inhibitory promiscuity | - | 0.9243 | 92.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7858 | 78.58% |
| Carcinogenicity (trinary) | Non-required | 0.6946 | 69.46% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8609 | 86.09% |
| Skin irritation | - | 0.8224 | 82.24% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3780 | 37.80% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.8120 | 81.20% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5439 | 54.39% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5310 | 53.10% |
| Acute Oral Toxicity (c) | III | 0.4279 | 42.79% |
| Estrogen receptor binding | + | 0.7113 | 71.13% |
| Androgen receptor binding | + | 0.6021 | 60.21% |
| Thyroid receptor binding | - | 0.5130 | 51.30% |
| Glucocorticoid receptor binding | + | 0.7479 | 74.79% |
| Aromatase binding | - | 0.7072 | 70.72% |
| PPAR gamma | + | 0.7484 | 74.84% |
| Honey bee toxicity | - | 0.9134 | 91.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7415 | 74.15% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.38% | 98.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.21% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.70% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.35% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.96% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.90% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.12% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.34% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.26% | 93.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.62% | 90.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.12% | 91.19% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.54% | 89.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.08% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.34% | 89.00% |
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 | 75080615 |
| LOTUS | LTS0002687 |
| wikiData | Q105348020 |