10-(4-Acetyloxy-3-hydroxyphenyl)deca-3,5,7-trienyl acetate
| Internal ID | 78cf81a5-de44-4580-a828-2162c76d4c0e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 10-(4-acetyloxy-3-hydroxyphenyl)deca-3,5,7-trienyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O5/c1-16(21)24-14-10-8-6-4-3-5-7-9-11-18-12-13-20(19(23)15-18)25-17(2)22/h3-8,12-13,15,23H,9-11,14H2,1-2H3 |
| InChI Key | LWFIOBDHPWBWRA-UHFFFAOYSA-N |
| Popularity | 2 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 | + | 0.9683 | 96.83% |
| Caco-2 | + | 0.4937 | 49.37% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9415 | 94.15% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8592 | 85.92% |
| P-glycoprotein inhibitior | + | 0.6436 | 64.36% |
| P-glycoprotein substrate | - | 0.8192 | 81.92% |
| CYP3A4 substrate | + | 0.5145 | 51.45% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.8204 | 82.04% |
| CYP2C9 inhibition | - | 0.5344 | 53.44% |
| CYP2C19 inhibition | - | 0.5811 | 58.11% |
| CYP2D6 inhibition | - | 0.8295 | 82.95% |
| CYP1A2 inhibition | + | 0.5504 | 55.04% |
| CYP2C8 inhibition | + | 0.5333 | 53.33% |
| CYP inhibitory promiscuity | - | 0.7702 | 77.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7850 | 78.50% |
| Carcinogenicity (trinary) | Non-required | 0.7170 | 71.70% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8248 | 82.48% |
| Skin irritation | - | 0.6217 | 62.17% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4512 | 45.12% |
| Micronuclear | - | 0.8741 | 87.41% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6934 | 69.34% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5090 | 50.90% |
| Acute Oral Toxicity (c) | III | 0.7751 | 77.51% |
| Estrogen receptor binding | + | 0.8591 | 85.91% |
| Androgen receptor binding | + | 0.7685 | 76.85% |
| Thyroid receptor binding | - | 0.5174 | 51.74% |
| Glucocorticoid receptor binding | + | 0.7636 | 76.36% |
| Aromatase binding | + | 0.6469 | 64.69% |
| PPAR gamma | + | 0.7805 | 78.05% |
| Honey bee toxicity | - | 0.8065 | 80.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.95% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.42% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.69% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.54% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.66% | 94.62% |
| CHEMBL3194 | P02766 | Transthyretin | 88.60% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.85% | 96.00% |
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 | 72786173 |
| LOTUS | LTS0265132 |
| wikiData | Q105158250 |