(1Z,5E,9E)-5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid
| Internal ID | f44bc2fc-bcdd-45ef-9bf6-eac3de805c08 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1Z,5E,9E)-5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-12-6-4-7-13(14(16)17)8-5-10-15(2,3)11-9-12/h5,7,9-10H,4,6,8,11H2,1-3H3,(H,16,17)/b10-5+,12-9+,13-7- |
| InChI Key | SKLVDHKDDUKBHT-BNJDSQILSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| NCGC00385725-01 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.8485 | 84.85% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5561 | 55.61% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9466 | 94.66% |
| OATP1B3 inhibitior | - | 0.2611 | 26.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.6004 | 60.04% |
| P-glycoprotein inhibitior | - | 0.9587 | 95.87% |
| P-glycoprotein substrate | - | 0.9498 | 94.98% |
| CYP3A4 substrate | - | 0.5538 | 55.38% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.9123 | 91.23% |
| CYP3A4 inhibition | - | 0.8986 | 89.86% |
| CYP2C9 inhibition | + | 0.5206 | 52.06% |
| CYP2C19 inhibition | - | 0.5971 | 59.71% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.7759 | 77.59% |
| CYP2C8 inhibition | - | 0.8579 | 85.79% |
| CYP inhibitory promiscuity | - | 0.9056 | 90.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.6182 | 61.82% |
| Eye corrosion | - | 0.8667 | 86.67% |
| Eye irritation | + | 0.7747 | 77.47% |
| Skin irritation | + | 0.6201 | 62.01% |
| Skin corrosion | - | 0.9827 | 98.27% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7433 | 74.33% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.8367 | 83.67% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6443 | 64.43% |
| Acute Oral Toxicity (c) | III | 0.4753 | 47.53% |
| Estrogen receptor binding | - | 0.8357 | 83.57% |
| Androgen receptor binding | - | 0.8399 | 83.99% |
| Thyroid receptor binding | - | 0.7022 | 70.22% |
| Glucocorticoid receptor binding | - | 0.6480 | 64.80% |
| Aromatase binding | - | 0.5410 | 54.10% |
| PPAR gamma | - | 0.5123 | 51.23% |
| Honey bee toxicity | - | 0.9489 | 94.89% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.80% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.38% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24011682 |
| LOTUS | LTS0216569 |
| wikiData | Q105254915 |