4-Pyridinol, 2-(10-hydroxy-3,5,7,9-tetramethyl-10-(2-methyl-3-(1-methylethyl)-2-oxiranyl)-2,5,7-decatrienyl)-5,6-dimethoxy-3-methyl-
| Internal ID | 13b96723-81fc-4b20-a520-eec63117f61a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(2E,5E,7E)-10-hydroxy-3,5,7,9-tetramethyl-10-(2-methyl-3-propan-2-yloxiran-2-yl)deca-2,5,7-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43NO5/c1-16(2)26-28(8,34-26)25(31)20(6)15-19(5)14-18(4)13-17(3)11-12-22-21(7)23(30)24(32-9)27(29-22)33-10/h11,14-16,20,25-26,31H,12-13H2,1-10H3,(H,29,30)/b17-11+,18-14+,19-15+ |
| InChI Key | RFTFEALLKIDHER-DEGVWKHVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H43NO5 |
| Molecular Weight | 473.60 g/mol |
| Exact Mass | 473.31412347 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| Piericidin E |
| 58947-80-1 |
| 4-Pyridinol, 2-(10-hydroxy-3,5,7,9-tetramethyl-10-(2-methyl-3-(1-methylethyl)-2-oxiranyl)-2,5,7-decatrienyl)-5,6-dimethoxy-3-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | - | 0.5897 | 58.97% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5229 | 52.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8803 | 88.03% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9042 | 90.42% |
| P-glycoprotein inhibitior | + | 0.7373 | 73.73% |
| P-glycoprotein substrate | + | 0.5357 | 53.57% |
| CYP3A4 substrate | + | 0.6651 | 66.51% |
| CYP2C9 substrate | - | 0.6047 | 60.47% |
| CYP2D6 substrate | - | 0.8111 | 81.11% |
| CYP3A4 inhibition | - | 0.8133 | 81.33% |
| CYP2C9 inhibition | - | 0.7909 | 79.09% |
| CYP2C19 inhibition | - | 0.7080 | 70.80% |
| CYP2D6 inhibition | - | 0.8649 | 86.49% |
| CYP1A2 inhibition | - | 0.6333 | 63.33% |
| CYP2C8 inhibition | + | 0.4791 | 47.91% |
| CYP inhibitory promiscuity | - | 0.7677 | 76.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9435 | 94.35% |
| Skin irritation | - | 0.7619 | 76.19% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6453 | 64.53% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5448 | 54.48% |
| skin sensitisation | - | 0.7919 | 79.19% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8661 | 86.61% |
| Acute Oral Toxicity (c) | III | 0.5503 | 55.03% |
| Estrogen receptor binding | + | 0.7250 | 72.50% |
| Androgen receptor binding | + | 0.6461 | 64.61% |
| Thyroid receptor binding | + | 0.6759 | 67.59% |
| Glucocorticoid receptor binding | + | 0.6919 | 69.19% |
| Aromatase binding | + | 0.5857 | 58.57% |
| PPAR gamma | + | 0.7734 | 77.34% |
| Honey bee toxicity | - | 0.7376 | 73.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7666 | 76.66% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.85% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.80% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.49% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.33% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.49% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.23% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.84% | 96.47% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.57% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.25% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.53% | 97.28% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.59% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.39% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.00% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.76% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.57% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.46% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.75% | 96.00% |
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 | 124201455 |
| LOTUS | LTS0217612 |
| wikiData | Q105235617 |