10-(3,4-Diacetyloxyphenyl)deca-3,5,7-trienyl acetate
| Internal ID | d083bce9-ecb1-48f4-88de-7375053a9881 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 10-(3,4-diacetyloxyphenyl)deca-3,5,7-trienyl acetate |
| SMILES (Canonical) | CC(=O)OCCC=CC=CC=CCCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCCC=CC=CC=CCCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C22H26O6/c1-17(23)26-15-11-9-7-5-4-6-8-10-12-20-13-14-21(27-18(2)24)22(16-20)28-19(3)25/h4-9,13-14,16H,10-12,15H2,1-3H3 |
| InChI Key | IKBCWIYBJPDKHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O6 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.5758 | 57.58% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9120 | 91.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8951 | 89.51% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9418 | 94.18% |
| P-glycoprotein inhibitior | + | 0.8937 | 89.37% |
| P-glycoprotein substrate | - | 0.7844 | 78.44% |
| CYP3A4 substrate | + | 0.5248 | 52.48% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.6849 | 68.49% |
| CYP2C9 inhibition | - | 0.6146 | 61.46% |
| CYP2C19 inhibition | + | 0.5704 | 57.04% |
| CYP2D6 inhibition | - | 0.8845 | 88.45% |
| CYP1A2 inhibition | + | 0.7030 | 70.30% |
| CYP2C8 inhibition | + | 0.6231 | 62.31% |
| CYP inhibitory promiscuity | - | 0.6554 | 65.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7450 | 74.50% |
| Carcinogenicity (trinary) | Non-required | 0.6224 | 62.24% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.9800 | 98.00% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7306 | 73.06% |
| Micronuclear | - | 0.8841 | 88.41% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6885 | 68.85% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5221 | 52.21% |
| Acute Oral Toxicity (c) | III | 0.6438 | 64.38% |
| Estrogen receptor binding | + | 0.7239 | 72.39% |
| Androgen receptor binding | + | 0.7703 | 77.03% |
| Thyroid receptor binding | + | 0.5213 | 52.13% |
| Glucocorticoid receptor binding | + | 0.7734 | 77.34% |
| Aromatase binding | - | 0.5688 | 56.88% |
| PPAR gamma | + | 0.7222 | 72.22% |
| Honey bee toxicity | - | 0.7989 | 79.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5252 | 52.52% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 | 94.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.81% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.37% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.08% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.05% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.99% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.95% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.46% | 94.62% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.27% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72786640 |
| LOTUS | LTS0218850 |
| wikiData | Q105114255 |