[(1R,4E,7E)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-yl] acetate
| Internal ID | f4d651b7-8953-46fa-ba07-ee33626cc75a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,4E,7E)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O2/c1-13-8-6-10-14(2)16(19-15(3)18)12-17(4,5)11-7-9-13/h7-8,11,16H,2,6,9-10,12H2,1,3-5H3/b11-7+,13-8+/t16-/m1/s1 |
| InChI Key | OHQVPALDBPHRKN-KRGQLDPDSA-N |
| Popularity | 0 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 | 4.10 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,4E,7E)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/1r4e7e-337-trimethyl-11-methylidenecycloundeca-47-dien-1-yl-acetate.jpg "2D Structure of [(1R,4E,7E)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7670 | 76.70% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7282 | 72.82% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9398 | 93.98% |
| OATP1B3 inhibitior | + | 0.8099 | 80.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.4695 | 46.95% |
| P-glycoprotein inhibitior | - | 0.8703 | 87.03% |
| P-glycoprotein substrate | - | 0.8832 | 88.32% |
| CYP3A4 substrate | + | 0.6074 | 60.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | - | 0.7473 | 74.73% |
| CYP2C9 inhibition | - | 0.8718 | 87.18% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | - | 0.6502 | 65.02% |
| CYP2C8 inhibition | - | 0.6805 | 68.05% |
| CYP inhibitory promiscuity | - | 0.9086 | 90.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7871 | 78.71% |
| Carcinogenicity (trinary) | Non-required | 0.5097 | 50.97% |
| Eye corrosion | - | 0.9280 | 92.80% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | + | 0.6019 | 60.19% |
| Skin corrosion | - | 0.9901 | 99.01% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7879 | 78.79% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7053 | 70.53% |
| skin sensitisation | + | 0.8003 | 80.03% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6251 | 62.51% |
| Acute Oral Toxicity (c) | III | 0.8470 | 84.70% |
| Estrogen receptor binding | - | 0.8771 | 87.71% |
| Androgen receptor binding | - | 0.7873 | 78.73% |
| Thyroid receptor binding | - | 0.6196 | 61.96% |
| Glucocorticoid receptor binding | - | 0.6237 | 62.37% |
| Aromatase binding | - | 0.6442 | 64.42% |
| PPAR gamma | - | 0.7288 | 72.88% |
| Honey bee toxicity | - | 0.8290 | 82.90% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 96.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.76% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.95% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.24% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.40% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.11% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.73% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.44% | 95.50% |
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