(3,11-Dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl) acetate
| Internal ID | 139364d6-8e7a-4f66-8a26-af1d71cfb638 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O2/c1-7-14(4)11-12-17(19-16(6)18)15(5)10-8-9-13(2)3/h7,9,11,17H,1,5,8,10,12H2,2-4,6H3 |
| InChI Key | APGBIBLWIBJPQD-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H26O2 |
| Molecular Weight | 262.40 g/mol |
| Exact Mass | 262.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.6711 | 67.11% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6069 | 60.69% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9353 | 93.53% |
| OATP1B3 inhibitior | + | 0.8837 | 88.37% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5307 | 53.07% |
| P-glycoprotein inhibitior | - | 0.8494 | 84.94% |
| P-glycoprotein substrate | - | 0.9293 | 92.93% |
| CYP3A4 substrate | + | 0.5108 | 51.08% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.8889 | 88.89% |
| CYP2C9 inhibition | - | 0.8760 | 87.60% |
| CYP2C19 inhibition | - | 0.8035 | 80.35% |
| CYP2D6 inhibition | - | 0.9469 | 94.69% |
| CYP1A2 inhibition | - | 0.7377 | 73.77% |
| CYP2C8 inhibition | - | 0.8644 | 86.44% |
| CYP inhibitory promiscuity | - | 0.7244 | 72.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6390 | 63.90% |
| Eye corrosion | + | 0.7336 | 73.36% |
| Eye irritation | + | 0.6342 | 63.42% |
| Skin irritation | + | 0.6199 | 61.99% |
| Skin corrosion | - | 0.9966 | 99.66% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7153 | 71.53% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5151 | 51.51% |
| skin sensitisation | + | 0.6807 | 68.07% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6210 | 62.10% |
| Acute Oral Toxicity (c) | III | 0.8985 | 89.85% |
| Estrogen receptor binding | - | 0.7574 | 75.74% |
| Androgen receptor binding | - | 0.7993 | 79.93% |
| Thyroid receptor binding | - | 0.6435 | 64.35% |
| Glucocorticoid receptor binding | - | 0.5091 | 50.91% |
| Aromatase binding | - | 0.7947 | 79.47% |
| PPAR gamma | + | 0.5829 | 58.29% |
| Honey bee toxicity | - | 0.6369 | 63.69% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.21% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.35% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.24% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.88% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.21% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.02% | 96.95% |
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 | 73407320 |
| LOTUS | LTS0135560 |
| wikiData | Q104916243 |