(+/-)-(2E,4E)-gamma-ionylideneacetic acid
| Internal ID | 9186e7fa-2b0c-41be-bb17-11b86d466f00 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E,4E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpenta-2,4-dienoic acid |
| SMILES (Canonical) | CC(=CC(=O)O)C=CC1C(=C)CCCC1(C)C |
| SMILES (Isomeric) | C/C(=C\C(=O)O)/C=C/C1C(=C)CCCC1(C)C |
| InChI | InChI=1S/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h7-8,10,13H,2,5-6,9H2,1,3-4H3,(H,16,17)/b8-7+,11-10+ |
| InChI Key | NPLQKYGNQZPTFE-ZDVGBALWSA-N |
| Popularity | 1 reference 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 | 4.30 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7997 | 79.97% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5075 | 50.75% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8585 | 85.85% |
| OATP1B3 inhibitior | - | 0.4309 | 43.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.8358 | 83.58% |
| P-glycoprotein inhibitior | - | 0.9558 | 95.58% |
| P-glycoprotein substrate | - | 0.9063 | 90.63% |
| CYP3A4 substrate | + | 0.5413 | 54.13% |
| CYP2C9 substrate | - | 0.7717 | 77.17% |
| CYP2D6 substrate | - | 0.9175 | 91.75% |
| CYP3A4 inhibition | - | 0.8688 | 86.88% |
| CYP2C9 inhibition | - | 0.8526 | 85.26% |
| CYP2C19 inhibition | - | 0.8663 | 86.63% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.8875 | 88.75% |
| CYP2C8 inhibition | - | 0.8062 | 80.62% |
| CYP inhibitory promiscuity | - | 0.9333 | 93.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6843 | 68.43% |
| Carcinogenicity (trinary) | Non-required | 0.7151 | 71.51% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.8547 | 85.47% |
| Skin irritation | + | 0.8520 | 85.20% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | - | 0.7208 | 72.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4095 | 40.95% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | + | 0.8367 | 83.67% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5640 | 56.40% |
| Acute Oral Toxicity (c) | III | 0.8409 | 84.09% |
| Estrogen receptor binding | - | 0.7496 | 74.96% |
| Androgen receptor binding | - | 0.7337 | 73.37% |
| Thyroid receptor binding | + | 0.5486 | 54.86% |
| Glucocorticoid receptor binding | - | 0.6017 | 60.17% |
| Aromatase binding | - | 0.5526 | 55.26% |
| PPAR gamma | + | 0.6511 | 65.11% |
| Honey bee toxicity | - | 0.8700 | 87.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 |
|---|---|---|---|---|
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 96.00% | 91.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 92.88% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 89.29% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.21% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.10% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.76% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.73% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.42% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.17% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.81% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.57% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102078177 |
| LOTUS | LTS0139513 |
| wikiData | Q77506826 |