3-(3-Hydroxy-4-methylpent-4-enyl)-7-methylocta-2,6-dienoic acid
| Internal ID | ab5dd42c-c599-471f-ab50-55ba68d5379b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 3-(3-hydroxy-4-methylpent-4-enyl)-7-methylocta-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-11(2)6-5-7-13(10-15(17)18)8-9-14(16)12(3)4/h6,10,14,16H,3,5,7-9H2,1-2,4H3,(H,17,18) |
| InChI Key | MXNLIUDWXZYNJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | + | 0.6377 | 63.77% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7526 | 75.26% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9155 | 91.55% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7470 | 74.70% |
| P-glycoprotein inhibitior | - | 0.9312 | 93.12% |
| P-glycoprotein substrate | - | 0.8852 | 88.52% |
| CYP3A4 substrate | - | 0.5271 | 52.71% |
| CYP2C9 substrate | - | 0.5754 | 57.54% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | - | 0.8202 | 82.02% |
| CYP2C9 inhibition | - | 0.8283 | 82.83% |
| CYP2C19 inhibition | - | 0.8734 | 87.34% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | - | 0.7797 | 77.97% |
| CYP2C8 inhibition | - | 0.9703 | 97.03% |
| CYP inhibitory promiscuity | - | 0.8680 | 86.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6915 | 69.15% |
| Carcinogenicity (trinary) | Non-required | 0.7340 | 73.40% |
| Eye corrosion | - | 0.7740 | 77.40% |
| Eye irritation | + | 0.8246 | 82.46% |
| Skin irritation | - | 0.5994 | 59.94% |
| Skin corrosion | - | 0.9753 | 97.53% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5954 | 59.54% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5507 | 55.07% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7510 | 75.10% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5832 | 58.32% |
| Acute Oral Toxicity (c) | III | 0.7381 | 73.81% |
| Estrogen receptor binding | - | 0.6019 | 60.19% |
| Androgen receptor binding | - | 0.7209 | 72.09% |
| Thyroid receptor binding | - | 0.5668 | 56.68% |
| Glucocorticoid receptor binding | + | 0.6375 | 63.75% |
| Aromatase binding | - | 0.7899 | 78.99% |
| PPAR gamma | + | 0.6812 | 68.12% |
| Honey bee toxicity | - | 0.8018 | 80.18% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 90.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.98% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.94% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.54% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.84% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.29% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.05% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.92% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.49% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.44% | 90.17% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 80.25% | 91.67% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.06% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162898878 |
| LOTUS | LTS0250450 |
| wikiData | Q105174382 |