(2,6,10,10-Tetramethyl-3-tricyclo[6.3.0.03,6]undec-1-enyl) acetate
| Internal ID | 719e1712-960e-4f03-95bc-6b5e048a8e42 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2,6,10,10-tetramethyl-3-tricyclo[6.3.0.03,6]undec-1-enyl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O2/c1-11-14-10-15(3,4)8-13(14)9-16(5)6-7-17(11,16)19-12(2)18/h13H,6-10H2,1-5H3 |
| InChI Key | NZVYTVCMONNFEW-UHFFFAOYSA-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 | 3.20 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2,6,10,10-Tetramethyl-3-tricyclo[6.3.0.03,6]undec-1-enyl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/261010-tetramethyl-3-tricyclo630036undec-1-enyl-acetate.jpg "2D Structure of (2,6,10,10-Tetramethyl-3-tricyclo[6.3.0.03,6]undec-1-enyl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8806 | 88.06% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6892 | 68.92% |
| OATP2B1 inhibitior | - | 0.8477 | 84.77% |
| OATP1B1 inhibitior | + | 0.9385 | 93.85% |
| OATP1B3 inhibitior | + | 0.8971 | 89.71% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8211 | 82.11% |
| P-glycoprotein inhibitior | - | 0.8269 | 82.69% |
| P-glycoprotein substrate | - | 0.7741 | 77.41% |
| CYP3A4 substrate | + | 0.5738 | 57.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8289 | 82.89% |
| CYP2C9 inhibition | - | 0.8792 | 87.92% |
| CYP2C19 inhibition | + | 0.5659 | 56.59% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.8169 | 81.69% |
| CYP2C8 inhibition | - | 0.8725 | 87.25% |
| CYP inhibitory promiscuity | - | 0.8602 | 86.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Warning | 0.4892 | 48.92% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.5973 | 59.73% |
| Skin irritation | + | 0.6671 | 66.71% |
| Skin corrosion | - | 0.9789 | 97.89% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4202 | 42.02% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5138 | 51.38% |
| skin sensitisation | + | 0.6636 | 66.36% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5977 | 59.77% |
| Acute Oral Toxicity (c) | III | 0.7592 | 75.92% |
| Estrogen receptor binding | - | 0.5146 | 51.46% |
| Androgen receptor binding | + | 0.5751 | 57.51% |
| Thyroid receptor binding | - | 0.5925 | 59.25% |
| Glucocorticoid receptor binding | - | 0.6022 | 60.22% |
| Aromatase binding | + | 0.5444 | 54.44% |
| PPAR gamma | - | 0.6608 | 66.08% |
| Honey bee toxicity | - | 0.8742 | 87.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 98.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.25% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.91% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.28% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.14% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.11% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.22% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.04% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15625662 |
| LOTUS | LTS0087586 |
| wikiData | Q105188486 |