1-(2,4,6-Trihydroxyphenyl)-5,8,11,14,17-eicosapentaen-1-one
| Internal ID | 16fac257-8627-4130-8368-1be5aefd5568 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2,4,6-trihydroxyphenyl)icosa-5,8,11,14,17-pentaen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-24(29)20-22(27)21-25(26)30/h3-4,6-7,9-10,12-13,15-16,20-21,27,29-30H,2,5,8,11,14,17-19H2,1H3 |
| InChI Key | JGENOJYUFVSJRO-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H34O4 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9697 | 96.97% |
| Caco-2 | - | 0.7888 | 78.88% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8759 | 87.59% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | - | 0.3726 | 37.26% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | + | 0.8444 | 84.44% |
| P-glycoprotein inhibitior | + | 0.7568 | 75.68% |
| P-glycoprotein substrate | - | 0.8796 | 87.96% |
| CYP3A4 substrate | - | 0.5805 | 58.05% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8310 | 83.10% |
| CYP3A4 inhibition | + | 0.7903 | 79.03% |
| CYP2C9 inhibition | + | 0.5160 | 51.60% |
| CYP2C19 inhibition | + | 0.6540 | 65.40% |
| CYP2D6 inhibition | - | 0.7966 | 79.66% |
| CYP1A2 inhibition | + | 0.6441 | 64.41% |
| CYP2C8 inhibition | - | 0.6923 | 69.23% |
| CYP inhibitory promiscuity | + | 0.6318 | 63.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8134 | 81.34% |
| Carcinogenicity (trinary) | Non-required | 0.7416 | 74.16% |
| Eye corrosion | - | 0.9531 | 95.31% |
| Eye irritation | - | 0.8824 | 88.24% |
| Skin irritation | - | 0.5261 | 52.61% |
| Skin corrosion | - | 0.9051 | 90.51% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6687 | 66.87% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.6965 | 69.65% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5701 | 57.01% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7600 | 76.00% |
| Acute Oral Toxicity (c) | III | 0.7490 | 74.90% |
| Estrogen receptor binding | + | 0.8438 | 84.38% |
| Androgen receptor binding | - | 0.5499 | 54.99% |
| Thyroid receptor binding | - | 0.5154 | 51.54% |
| Glucocorticoid receptor binding | + | 0.7843 | 78.43% |
| Aromatase binding | + | 0.6441 | 64.41% |
| PPAR gamma | + | 0.8435 | 84.35% |
| Honey bee toxicity | - | 0.9778 | 97.78% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9809 | 98.09% |
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 | 95.57% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.96% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.59% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 72725937 |
| LOTUS | LTS0144130 |
| wikiData | Q104169491 |