15-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecanoic acid
| Internal ID | f667e8da-f307-4e93-80a7-30180da57740 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 15-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/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/h16-17H,2-15H2,1H3,(H,24,25) |
| InChI Key | KOIFLTNTHFHUAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9371 | 93.71% |
| Caco-2 | - | 0.5492 | 54.92% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9210 | 92.10% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6489 | 64.89% |
| P-glycoprotein inhibitior | - | 0.4553 | 45.53% |
| P-glycoprotein substrate | - | 0.8375 | 83.75% |
| CYP3A4 substrate | - | 0.5501 | 55.01% |
| CYP2C9 substrate | - | 0.7493 | 74.93% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.9593 | 95.93% |
| CYP2C9 inhibition | - | 0.9343 | 93.43% |
| CYP2C19 inhibition | - | 0.8457 | 84.57% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | - | 0.9227 | 92.27% |
| CYP2C8 inhibition | - | 0.7243 | 72.43% |
| CYP inhibitory promiscuity | - | 0.9677 | 96.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8586 | 85.86% |
| Carcinogenicity (trinary) | Non-required | 0.7264 | 72.64% |
| Eye corrosion | - | 0.9571 | 95.71% |
| Eye irritation | - | 0.5452 | 54.52% |
| Skin irritation | - | 0.6632 | 66.32% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7402 | 74.02% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5229 | 52.29% |
| skin sensitisation | - | 0.8150 | 81.50% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6028 | 60.28% |
| Acute Oral Toxicity (c) | III | 0.4516 | 45.16% |
| Estrogen receptor binding | + | 0.6181 | 61.81% |
| Androgen receptor binding | - | 0.4873 | 48.73% |
| Thyroid receptor binding | + | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | + | 0.6421 | 64.21% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6677 | 66.77% |
| Honey bee toxicity | - | 0.9628 | 96.28% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8701 | 87.01% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.73% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.78% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.20% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.12% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.89% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13717821 |
| LOTUS | LTS0106635 |
| wikiData | Q105143832 |