Methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
| Internal ID | 48822a25-86c7-4dc8-b50a-73ba639566dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)CCC(=CC(=O)OC)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)CCC(=CC(=O)OC)C |
| InChI | InChI=1S/C16H26O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h11H,6-10H2,1-5H3 |
| InChI Key | YYOASTPQEZXFMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O2 |
| Molecular Weight | 250.38 g/mol |
| Exact Mass | 250.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8948 | 89.48% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.6591 | 65.91% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8108 | 81.08% |
| OATP1B3 inhibitior | - | 0.3767 | 37.67% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6213 | 62.13% |
| P-glycoprotein inhibitior | - | 0.8874 | 88.74% |
| P-glycoprotein substrate | - | 0.8429 | 84.29% |
| CYP3A4 substrate | + | 0.5863 | 58.63% |
| CYP2C9 substrate | - | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.9129 | 91.29% |
| CYP3A4 inhibition | - | 0.9332 | 93.32% |
| CYP2C9 inhibition | - | 0.8548 | 85.48% |
| CYP2C19 inhibition | - | 0.7776 | 77.76% |
| CYP2D6 inhibition | - | 0.9453 | 94.53% |
| CYP1A2 inhibition | - | 0.8689 | 86.89% |
| CYP2C8 inhibition | - | 0.7767 | 77.67% |
| CYP inhibitory promiscuity | - | 0.7177 | 71.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6748 | 67.48% |
| Carcinogenicity (trinary) | Non-required | 0.5536 | 55.36% |
| Eye corrosion | - | 0.9574 | 95.74% |
| Eye irritation | + | 0.6304 | 63.04% |
| Skin irritation | + | 0.5650 | 56.50% |
| Skin corrosion | - | 0.9967 | 99.67% |
| Ames mutagenesis | - | 0.8364 | 83.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7370 | 73.70% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6232 | 62.32% |
| skin sensitisation | + | 0.7247 | 72.47% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4779 | 47.79% |
| Acute Oral Toxicity (c) | III | 0.6763 | 67.63% |
| Estrogen receptor binding | - | 0.7602 | 76.02% |
| Androgen receptor binding | + | 0.6062 | 60.62% |
| Thyroid receptor binding | - | 0.5936 | 59.36% |
| Glucocorticoid receptor binding | - | 0.6594 | 65.94% |
| Aromatase binding | - | 0.5073 | 50.73% |
| PPAR gamma | - | 0.5486 | 54.86% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 98.20% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.20% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.17% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.74% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.43% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.47% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.33% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.71% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.70% | 92.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.61% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85321333 |
| LOTUS | LTS0208332 |
| wikiData | Q105368796 |