2,4-Pentadecadienoic acid, 15-(5-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (E,E)-
| Internal ID | 6f2e8146-9916-4f0d-81a2-bf028de1f6e3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2E,4E)-15-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadeca-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O5/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/h9,11,13,15-17H,2-8,10,12,14H2,1H3,(H,24,25)/b11-9+,15-13+ |
| InChI Key | OMLGUFKQCLWKBM-PXELCPQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| 2,4-Pentadecadienoic acid, 15-(5-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (E,E)- |
| 92533-44-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9557 | 95.57% |
| Caco-2 | - | 0.6455 | 64.55% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9083 | 90.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7182 | 71.82% |
| P-glycoprotein inhibitior | + | 0.7105 | 71.05% |
| P-glycoprotein substrate | - | 0.7514 | 75.14% |
| CYP3A4 substrate | + | 0.5362 | 53.62% |
| CYP2C9 substrate | - | 0.7636 | 76.36% |
| CYP2D6 substrate | - | 0.8850 | 88.50% |
| CYP3A4 inhibition | - | 0.9627 | 96.27% |
| CYP2C9 inhibition | - | 0.8713 | 87.13% |
| CYP2C19 inhibition | - | 0.8507 | 85.07% |
| CYP2D6 inhibition | - | 0.9051 | 90.51% |
| CYP1A2 inhibition | - | 0.8930 | 89.30% |
| CYP2C8 inhibition | + | 0.4697 | 46.97% |
| CYP inhibitory promiscuity | - | 0.9327 | 93.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7372 | 73.72% |
| Carcinogenicity (trinary) | Non-required | 0.6853 | 68.53% |
| Eye corrosion | - | 0.9135 | 91.35% |
| Eye irritation | - | 0.6620 | 66.20% |
| Skin irritation | - | 0.6602 | 66.02% |
| Skin corrosion | - | 0.9792 | 97.92% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7574 | 75.74% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6145 | 61.45% |
| skin sensitisation | - | 0.7779 | 77.79% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5386 | 53.86% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5838 | 58.38% |
| Acute Oral Toxicity (c) | III | 0.6225 | 62.25% |
| Estrogen receptor binding | + | 0.6478 | 64.78% |
| Androgen receptor binding | + | 0.7409 | 74.09% |
| Thyroid receptor binding | + | 0.5943 | 59.43% |
| Glucocorticoid receptor binding | + | 0.5976 | 59.76% |
| Aromatase binding | + | 0.5427 | 54.27% |
| PPAR gamma | + | 0.5458 | 54.58% |
| Honey bee toxicity | - | 0.9306 | 93.06% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9469 | 94.69% |
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 | 93.24% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.55% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.03% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.76% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.77% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.85% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.57% | 89.63% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.52% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 165342000 |
| LOTUS | LTS0115082 |
| wikiData | Q105194374 |