1-(2,6-Dihydroxy-4-methoxyphenyl)octadeca-6,9,12,15-tetraen-1-one
| Internal ID | f069ee43-c1ed-4e5e-9a8d-a37350a05983 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2,6-dihydroxy-4-methoxyphenyl)octadeca-6,9,12,15-tetraen-1-one |
| SMILES (Canonical) | CCC=CCC=CCC=CCC=CCCCCC(=O)C1=C(C=C(C=C1O)OC)O |
| SMILES (Isomeric) | CCC=CCC=CCC=CCC=CCCCCC(=O)C1=C(C=C(C=C1O)OC)O |
| InChI | InChI=1S/C25H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-23(27)19-21(29-2)20-24(25)28/h4-5,7-8,10-11,13-14,19-20,27-28H,3,6,9,12,15-18H2,1-2H3 |
| InChI Key | ZVJQMVACQOETOP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H34O4 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9671 | 96.71% |
| Caco-2 | - | 0.6594 | 65.94% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9034 | 90.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3273 | 32.73% |
| OATP1B3 inhibitior | + | 0.9590 | 95.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7838 | 78.38% |
| BSEP inhibitior | + | 0.9148 | 91.48% |
| P-glycoprotein inhibitior | + | 0.8714 | 87.14% |
| P-glycoprotein substrate | - | 0.8659 | 86.59% |
| CYP3A4 substrate | - | 0.5480 | 54.80% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8099 | 80.99% |
| CYP3A4 inhibition | + | 0.7015 | 70.15% |
| CYP2C9 inhibition | - | 0.6033 | 60.33% |
| CYP2C19 inhibition | + | 0.7428 | 74.28% |
| CYP2D6 inhibition | - | 0.7153 | 71.53% |
| CYP1A2 inhibition | + | 0.6716 | 67.16% |
| CYP2C8 inhibition | + | 0.4554 | 45.54% |
| CYP inhibitory promiscuity | + | 0.6711 | 67.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7778 | 77.78% |
| Carcinogenicity (trinary) | Non-required | 0.7772 | 77.72% |
| Eye corrosion | - | 0.9621 | 96.21% |
| Eye irritation | - | 0.8260 | 82.60% |
| Skin irritation | - | 0.7405 | 74.05% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8445 | 84.45% |
| Micronuclear | - | 0.8141 | 81.41% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.4895 | 48.95% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8218 | 82.18% |
| Acute Oral Toxicity (c) | III | 0.5947 | 59.47% |
| Estrogen receptor binding | + | 0.7948 | 79.48% |
| Androgen receptor binding | + | 0.5199 | 51.99% |
| Thyroid receptor binding | + | 0.5280 | 52.80% |
| Glucocorticoid receptor binding | + | 0.6597 | 65.97% |
| Aromatase binding | - | 0.5325 | 53.25% |
| PPAR gamma | + | 0.8115 | 81.15% |
| Honey bee toxicity | - | 0.9621 | 96.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.16% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.02% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.01% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.31% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.07% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.92% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74052076 |
| LOTUS | LTS0043708 |
| wikiData | Q104202832 |