1-(2,5-Dihydroxy-3-methoxyphenyl)tridecan-2-yl acetate
| Internal ID | eff17717-6906-4a84-b688-4ccba140e113 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 1-(2,5-dihydroxy-3-methoxyphenyl)tridecan-2-yl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20,24-25H,4-13,15H2,1-3H3 |
| InChI Key | BUSKLAHLACYAEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O5 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | + | 0.5595 | 55.95% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8781 | 87.81% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.8473 | 84.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7165 | 71.65% |
| P-glycoprotein inhibitior | - | 0.6207 | 62.07% |
| P-glycoprotein substrate | - | 0.5705 | 57.05% |
| CYP3A4 substrate | + | 0.5622 | 56.22% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.7795 | 77.95% |
| CYP3A4 inhibition | - | 0.6232 | 62.32% |
| CYP2C9 inhibition | - | 0.7590 | 75.90% |
| CYP2C19 inhibition | - | 0.5180 | 51.80% |
| CYP2D6 inhibition | - | 0.8560 | 85.60% |
| CYP1A2 inhibition | + | 0.5979 | 59.79% |
| CYP2C8 inhibition | + | 0.6659 | 66.59% |
| CYP inhibitory promiscuity | - | 0.8423 | 84.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7758 | 77.58% |
| Carcinogenicity (trinary) | Non-required | 0.6953 | 69.53% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8577 | 85.77% |
| Skin irritation | - | 0.7755 | 77.55% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3697 | 36.97% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.6983 | 69.83% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5159 | 51.59% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.4783 | 47.83% |
| Estrogen receptor binding | + | 0.6770 | 67.70% |
| Androgen receptor binding | + | 0.6584 | 65.84% |
| Thyroid receptor binding | + | 0.6679 | 66.79% |
| Glucocorticoid receptor binding | + | 0.7164 | 71.64% |
| Aromatase binding | - | 0.6179 | 61.79% |
| PPAR gamma | + | 0.7672 | 76.72% |
| Honey bee toxicity | - | 0.9337 | 93.37% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8147 | 81.47% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 | 97.95% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.60% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.45% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.43% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.91% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.54% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.52% | 97.21% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.02% | 90.20% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.92% | 91.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.87% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.41% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.97% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.64% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.55% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.36% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.90% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.64% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.05% | 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 | 75080550 |
| LOTUS | LTS0050858 |
| wikiData | Q104946294 |