Acetyl 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylate
| Internal ID | 48336473-4de6-4337-ae58-f0ecd78fb0c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | acetyl 5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O3/c1-13-7-5-8-15(16(19)20-14(2)18)9-6-11-17(3,4)12-10-13/h6,8,10-11H,5,7,9,12H2,1-4H3 |
| InChI Key | PVYIMWADUMUGNG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O3 |
| Molecular Weight | 276.40 g/mol |
| Exact Mass | 276.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8498 | 84.98% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6738 | 67.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9438 | 94.38% |
| OATP1B3 inhibitior | + | 0.8980 | 89.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5146 | 51.46% |
| P-glycoprotein inhibitior | - | 0.8334 | 83.34% |
| P-glycoprotein substrate | - | 0.8972 | 89.72% |
| CYP3A4 substrate | + | 0.5664 | 56.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8919 | 89.19% |
| CYP3A4 inhibition | - | 0.8858 | 88.58% |
| CYP2C9 inhibition | - | 0.6388 | 63.88% |
| CYP2C19 inhibition | - | 0.6164 | 61.64% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.7658 | 76.58% |
| CYP2C8 inhibition | - | 0.6975 | 69.75% |
| CYP inhibitory promiscuity | - | 0.8568 | 85.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6528 | 65.28% |
| Carcinogenicity (trinary) | Non-required | 0.5095 | 50.95% |
| Eye corrosion | - | 0.8195 | 81.95% |
| Eye irritation | + | 0.5987 | 59.87% |
| Skin irritation | + | 0.5409 | 54.09% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6939 | 69.39% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.6682 | 66.82% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6908 | 69.08% |
| Acute Oral Toxicity (c) | III | 0.6692 | 66.92% |
| Estrogen receptor binding | - | 0.5487 | 54.87% |
| Androgen receptor binding | - | 0.8481 | 84.81% |
| Thyroid receptor binding | - | 0.5850 | 58.50% |
| Glucocorticoid receptor binding | - | 0.6980 | 69.80% |
| Aromatase binding | - | 0.5491 | 54.91% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9004 | 90.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.13% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.81% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.66% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.05% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163050310 |
| LOTUS | LTS0264491 |
| wikiData | Q105215669 |