15-(5-Methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-pentadecenoic acid
| Internal ID | e5cda673-389b-4484-af16-7e09796d1d0b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (E)-15-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadec-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-27-20-17-19(23)16-18(22(20)26)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(24)25/h13,15-17H,2-12,14H2,1H3,(H,24,25)/b15-13+ |
| InChI Key | VTVZLKHPUZPNMW-FYWRMAATSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| 15-(5-Methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-pentadecenoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9139 | 91.39% |
| Caco-2 | - | 0.5460 | 54.60% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9218 | 92.18% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.9610 | 96.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6770 | 67.70% |
| P-glycoprotein inhibitior | + | 0.6759 | 67.59% |
| P-glycoprotein substrate | - | 0.8185 | 81.85% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7636 | 76.36% |
| CYP2D6 substrate | - | 0.8850 | 88.50% |
| CYP3A4 inhibition | - | 0.9507 | 95.07% |
| CYP2C9 inhibition | - | 0.8397 | 83.97% |
| CYP2C19 inhibition | - | 0.8301 | 83.01% |
| CYP2D6 inhibition | - | 0.8768 | 87.68% |
| CYP1A2 inhibition | - | 0.8559 | 85.59% |
| CYP2C8 inhibition | - | 0.5612 | 56.12% |
| CYP inhibitory promiscuity | - | 0.9106 | 91.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7572 | 75.72% |
| Carcinogenicity (trinary) | Non-required | 0.6883 | 68.83% |
| Eye corrosion | - | 0.9288 | 92.88% |
| Eye irritation | - | 0.5362 | 53.62% |
| Skin irritation | - | 0.6561 | 65.61% |
| Skin corrosion | - | 0.9770 | 97.70% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7423 | 74.23% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5895 | 58.95% |
| skin sensitisation | - | 0.7920 | 79.20% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5281 | 52.81% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5814 | 58.14% |
| Acute Oral Toxicity (c) | III | 0.5974 | 59.74% |
| Estrogen receptor binding | + | 0.6065 | 60.65% |
| Androgen receptor binding | + | 0.6954 | 69.54% |
| Thyroid receptor binding | + | 0.5650 | 56.50% |
| Glucocorticoid receptor binding | + | 0.5638 | 56.38% |
| Aromatase binding | + | 0.5220 | 52.20% |
| PPAR gamma | + | 0.6338 | 63.38% |
| Honey bee toxicity | - | 0.9398 | 93.98% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5424 | 54.24% |
| Fish aquatic toxicity | + | 0.9507 | 95.07% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.62% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.03% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.45% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.83% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.33% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.79% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12315310 |
| LOTUS | LTS0066006 |
| wikiData | Q105293034 |