25-(3,5-Dihydroxyphenyl)-9-hydroxypentacosan-10-YL acetate
| Internal ID | 617da8a4-0e65-47df-b710-b79c50e657c0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | [25-(3,5-dihydroxyphenyl)-9-hydroxypentacosan-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H58O5/c1-3-4-5-6-17-20-23-32(37)33(38-28(2)34)24-21-18-15-13-11-9-7-8-10-12-14-16-19-22-29-25-30(35)27-31(36)26-29/h25-27,32-33,35-37H,3-24H2,1-2H3 |
| InChI Key | RNCPMGUKHRCWGJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H58O5 |
| Molecular Weight | 534.80 g/mol |
| Exact Mass | 534.42842495 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 12.00 |
| Atomic LogP (AlogP) | 9.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 25 |
| SNF-4794-7 |
| DTXSID10536481 |
| CHEBI:197767 |
| [25-(3,5-dihydroxyphenyl)-9-hydroxypentacosan-10-yl] acetate |
| 25-(3,5-DIHYDROXYPHENYL)-9-HYDROXYPENTACOSAN-10-YL ACETATE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9684 | 96.84% |
| Caco-2 | - | 0.7544 | 75.44% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.9143 | 91.43% |
| Subcellular localzation | Mitochondria | 0.8430 | 84.30% |
| OATP2B1 inhibitior | - | 0.5735 | 57.35% |
| OATP1B1 inhibitior | + | 0.9007 | 90.07% |
| OATP1B3 inhibitior | + | 0.8837 | 88.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6399 | 63.99% |
| P-glycoprotein inhibitior | + | 0.6243 | 62.43% |
| P-glycoprotein substrate | - | 0.5639 | 56.39% |
| CYP3A4 substrate | + | 0.5716 | 57.16% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7909 | 79.09% |
| CYP3A4 inhibition | + | 0.5620 | 56.20% |
| CYP2C9 inhibition | - | 0.7290 | 72.90% |
| CYP2C19 inhibition | - | 0.6380 | 63.80% |
| CYP2D6 inhibition | - | 0.8530 | 85.30% |
| CYP1A2 inhibition | - | 0.7399 | 73.99% |
| CYP2C8 inhibition | - | 0.6172 | 61.72% |
| CYP inhibitory promiscuity | - | 0.8273 | 82.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7324 | 73.24% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8130 | 81.30% |
| Skin irritation | - | 0.6591 | 65.91% |
| Skin corrosion | - | 0.8991 | 89.91% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4487 | 44.87% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5584 | 55.84% |
| skin sensitisation | - | 0.6506 | 65.06% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5483 | 54.83% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5153 | 51.53% |
| Acute Oral Toxicity (c) | III | 0.6276 | 62.76% |
| Estrogen receptor binding | + | 0.7088 | 70.88% |
| Androgen receptor binding | + | 0.6154 | 61.54% |
| Thyroid receptor binding | - | 0.6404 | 64.04% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5435 | 54.35% |
| PPAR gamma | + | 0.5311 | 53.11% |
| Honey bee toxicity | - | 0.9440 | 94.40% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6760 | 67.60% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.16% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.89% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.30% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.52% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.86% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.08% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.20% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.89% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.11% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.04% | 96.95% |
| CHEMBL240 | Q12809 | HERG | 84.96% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.88% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.77% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.52% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.53% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13314596 |
| LOTUS | LTS0240082 |
| wikiData | Q75055099 |