5-(1,4-Dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpenta-2,4-dienoic acid
| Internal ID | 386e7c92-ff9e-4a28-9cfa-a79c2a237b9b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-(1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpenta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-7,12,16,19H,2,8-9H2,1,3-4H3,(H,17,18) |
| InChI Key | AVTDYKVJXAJNCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.6928 | 69.28% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8202 | 82.02% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9266 | 92.66% |
| OATP1B3 inhibitior | + | 0.9089 | 90.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7788 | 77.88% |
| P-glycoprotein inhibitior | - | 0.9678 | 96.78% |
| P-glycoprotein substrate | - | 0.7385 | 73.85% |
| CYP3A4 substrate | + | 0.5897 | 58.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9052 | 90.52% |
| CYP3A4 inhibition | - | 0.9027 | 90.27% |
| CYP2C9 inhibition | - | 0.8963 | 89.63% |
| CYP2C19 inhibition | - | 0.8766 | 87.66% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | - | 0.9571 | 95.71% |
| CYP2C8 inhibition | - | 0.9355 | 93.55% |
| CYP inhibitory promiscuity | - | 0.9654 | 96.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8156 | 81.56% |
| Carcinogenicity (trinary) | Non-required | 0.6377 | 63.77% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.7930 | 79.30% |
| Skin irritation | - | 0.5669 | 56.69% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7640 | 76.40% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.7676 | 76.76% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4901 | 49.01% |
| Acute Oral Toxicity (c) | III | 0.6778 | 67.78% |
| Estrogen receptor binding | - | 0.5890 | 58.90% |
| Androgen receptor binding | + | 0.5296 | 52.96% |
| Thyroid receptor binding | + | 0.6673 | 66.73% |
| Glucocorticoid receptor binding | + | 0.6402 | 64.02% |
| Aromatase binding | + | 0.6386 | 63.86% |
| PPAR gamma | + | 0.6386 | 63.86% |
| Honey bee toxicity | - | 0.8059 | 80.59% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.91% | 90.17% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 93.76% | 91.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 90.63% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 89.29% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.27% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.56% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.42% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.56% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.01% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.97% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129686013 |
| LOTUS | LTS0117539 |
| wikiData | Q104919817 |