10-(3-Acetyloxy-4-hydroxyphenyl)deca-3,5,7-trienyl acetate
| Internal ID | 9178bb9c-7208-4001-be1c-9520ed5f7409 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 10-(3-acetyloxy-4-hydroxyphenyl)deca-3,5,7-trienyl acetate |
| SMILES (Canonical) | CC(=O)OCCC=CC=CC=CCCC1=CC(=C(C=C1)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCCC=CC=CC=CCCC1=CC(=C(C=C1)O)OC(=O)C |
| InChI | InChI=1S/C20H24O5/c1-16(21)24-14-10-8-6-4-3-5-7-9-11-18-12-13-19(23)20(15-18)25-17(2)22/h3-8,12-13,15,23H,9-11,14H2,1-2H3 |
| InChI Key | WMYQRZNNTOOHHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9384 | 93.84% |
| OATP2B1 inhibitior | - | 0.7196 | 71.96% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7786 | 77.86% |
| P-glycoprotein inhibitior | + | 0.7199 | 71.99% |
| P-glycoprotein substrate | - | 0.8229 | 82.29% |
| CYP3A4 substrate | + | 0.5141 | 51.41% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.8055 | 80.55% |
| CYP2C9 inhibition | - | 0.6335 | 63.35% |
| CYP2C19 inhibition | - | 0.6210 | 62.10% |
| CYP2D6 inhibition | - | 0.8453 | 84.53% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.6430 | 64.30% |
| CYP inhibitory promiscuity | - | 0.8424 | 84.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7750 | 77.50% |
| Carcinogenicity (trinary) | Non-required | 0.7241 | 72.41% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.7948 | 79.48% |
| Skin irritation | - | 0.6509 | 65.09% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4710 | 47.10% |
| Micronuclear | - | 0.8741 | 87.41% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6122 | 61.22% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4548 | 45.48% |
| Acute Oral Toxicity (c) | III | 0.7709 | 77.09% |
| Estrogen receptor binding | + | 0.7541 | 75.41% |
| Androgen receptor binding | + | 0.7987 | 79.87% |
| Thyroid receptor binding | - | 0.5343 | 53.43% |
| Glucocorticoid receptor binding | + | 0.7995 | 79.95% |
| Aromatase binding | + | 0.5804 | 58.04% |
| PPAR gamma | + | 0.7226 | 72.26% |
| Honey bee toxicity | - | 0.8247 | 82.47% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9767 | 97.67% |
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 | 97.17% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.22% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.26% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.45% | 94.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.05% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.71% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 81.82% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72970842 |
| LOTUS | LTS0134414 |
| wikiData | Q105308920 |