(2,4-Dihydroxy-6-pentadec-8-enylphenyl) acetate
| Internal ID | fa1bd510-7b8b-45e2-8faa-6b8e6c9211f4 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | (2,4-dihydroxy-6-pentadec-8-enylphenyl) acetate |
| SMILES (Canonical) | CCCCCCC=CCCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C |
| SMILES (Isomeric) | CCCCCCC=CCCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C |
| InChI | InChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h8-9,17-18,25-26H,3-7,10-16H2,1-2H3 |
| InChI Key | QIOIOJNMBXOYMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O4 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | - | 0.5338 | 53.38% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8160 | 81.60% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | + | 0.8803 | 88.03% |
| P-glycoprotein inhibitior | - | 0.4378 | 43.78% |
| P-glycoprotein substrate | - | 0.8484 | 84.84% |
| CYP3A4 substrate | + | 0.5133 | 51.33% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | - | 0.5243 | 52.43% |
| CYP2C9 inhibition | - | 0.5633 | 56.33% |
| CYP2C19 inhibition | + | 0.6208 | 62.08% |
| CYP2D6 inhibition | - | 0.7254 | 72.54% |
| CYP1A2 inhibition | + | 0.5226 | 52.26% |
| CYP2C8 inhibition | + | 0.5763 | 57.63% |
| CYP inhibitory promiscuity | + | 0.5467 | 54.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7966 | 79.66% |
| Carcinogenicity (trinary) | Non-required | 0.7379 | 73.79% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.6932 | 69.32% |
| Skin irritation | - | 0.5895 | 58.95% |
| Skin corrosion | - | 0.9109 | 91.09% |
| Ames mutagenesis | - | 0.8154 | 81.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7238 | 72.38% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5290 | 52.90% |
| skin sensitisation | + | 0.7129 | 71.29% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6426 | 64.26% |
| Acute Oral Toxicity (c) | III | 0.4254 | 42.54% |
| Estrogen receptor binding | + | 0.7344 | 73.44% |
| Androgen receptor binding | + | 0.5823 | 58.23% |
| Thyroid receptor binding | - | 0.5959 | 59.59% |
| Glucocorticoid receptor binding | + | 0.6478 | 64.78% |
| Aromatase binding | - | 0.6390 | 63.90% |
| PPAR gamma | + | 0.8034 | 80.34% |
| Honey bee toxicity | - | 0.9183 | 91.83% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.8522 | 85.22% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.48% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.65% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.32% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.91% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.38% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.56% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.52% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.62% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.97% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.61% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.91% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.62% | 99.35% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.48% | 96.12% |
| CHEMBL240 | Q12809 | HERG | 81.02% | 89.76% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.66% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.63% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163084154 |
| LOTUS | LTS0019330 |
| wikiData | Q105221524 |