(E)-3-methyl-5-(2,6,6-trimethyl-3-oxocyclohex-1-enyl)pent-2-enoic acid
| Internal ID | f8353b8d-6a4d-4d0f-a7a4-d50d9de9299a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E)-3-methyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pent-2-enoic acid |
| SMILES (Canonical) | CC1=C(C(CCC1=O)(C)C)CCC(=CC(=O)O)C |
| SMILES (Isomeric) | CC1=C(C(CCC1=O)(C)C)CC/C(=C/C(=O)O)/C |
| InChI | InChI=1S/C15H22O3/c1-10(9-14(17)18)5-6-12-11(2)13(16)7-8-15(12,3)4/h9H,5-8H2,1-4H3,(H,17,18)/b10-9+ |
| InChI Key | FCZXOGQZJYLSFF-MDZDMXLPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (E)-3-methyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pent-2-enoic acid |
| RefChem:70014 |
| CHEBI:218476 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.8293 | 82.93% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9023 | 90.23% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.8078 | 80.78% |
| OATP1B3 inhibitior | + | 0.8925 | 89.25% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5531 | 55.31% |
| P-glycoprotein inhibitior | - | 0.9350 | 93.50% |
| P-glycoprotein substrate | - | 0.9010 | 90.10% |
| CYP3A4 substrate | + | 0.5304 | 53.04% |
| CYP2C9 substrate | - | 0.7739 | 77.39% |
| CYP2D6 substrate | - | 0.9110 | 91.10% |
| CYP3A4 inhibition | - | 0.7294 | 72.94% |
| CYP2C9 inhibition | - | 0.8497 | 84.97% |
| CYP2C19 inhibition | - | 0.8766 | 87.66% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.8612 | 86.12% |
| CYP2C8 inhibition | - | 0.8762 | 87.62% |
| CYP inhibitory promiscuity | - | 0.9229 | 92.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8466 | 84.66% |
| Carcinogenicity (trinary) | Non-required | 0.6538 | 65.38% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.6245 | 62.45% |
| Skin irritation | + | 0.6335 | 63.35% |
| Skin corrosion | - | 0.9786 | 97.86% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4675 | 46.75% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5971 | 59.71% |
| skin sensitisation | + | 0.7098 | 70.98% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5170 | 51.70% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6798 | 67.98% |
| Acute Oral Toxicity (c) | III | 0.6760 | 67.60% |
| Estrogen receptor binding | - | 0.8460 | 84.60% |
| Androgen receptor binding | + | 0.5366 | 53.66% |
| Thyroid receptor binding | - | 0.7113 | 71.13% |
| Glucocorticoid receptor binding | - | 0.6080 | 60.80% |
| Aromatase binding | - | 0.7271 | 72.71% |
| PPAR gamma | + | 0.7739 | 77.39% |
| Honey bee toxicity | - | 0.9010 | 90.10% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.31% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.37% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 91.00% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.46% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.70% | 98.95% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 87.63% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.67% | 91.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.01% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.20% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.78% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591344 |
| LOTUS | LTS0090286 |
| wikiData | Q104993466 |