2-[(2E,5E,7R,9S,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethyltetradeca-2,5,11-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
| Internal ID | 9dc8a485-20ed-4347-9a35-5be6b5ca048e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(2E,5E,7R,9S,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethyltetradeca-2,5,11-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H43NO4/c1-17(2)15-20(5)24(29)21(6)16-19(4)12-10-11-18(3)13-14-23-22(7)25(30)26(31-8)27(28-23)32-9/h10,12-13,15,17,19,21,24,29H,11,14,16H2,1-9H3,(H,28,30)/b12-10+,18-13+,20-15+/t19-,21-,24-/m0/s1 |
| InChI Key | KSQFLTCMWMXMAY-GDPFLKBZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H43NO4 |
| Molecular Weight | 445.60 g/mol |
| Exact Mass | 445.31920885 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-[(2E,5E,7R,9S,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethyltetradeca-2,5,11-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/8c4e7ac0-8556-11ee-a441-77be12967733.jpg "2D Structure of 2-[(2E,5E,7R,9S,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethyltetradeca-2,5,11-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.5332 | 53.32% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6866 | 68.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8637 | 86.37% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8749 | 87.49% |
| P-glycoprotein inhibitior | + | 0.8104 | 81.04% |
| P-glycoprotein substrate | - | 0.6040 | 60.40% |
| CYP3A4 substrate | + | 0.6170 | 61.70% |
| CYP2C9 substrate | - | 0.6047 | 60.47% |
| CYP2D6 substrate | - | 0.8073 | 80.73% |
| CYP3A4 inhibition | - | 0.6460 | 64.60% |
| CYP2C9 inhibition | - | 0.7896 | 78.96% |
| CYP2C19 inhibition | - | 0.6412 | 64.12% |
| CYP2D6 inhibition | - | 0.8291 | 82.91% |
| CYP1A2 inhibition | - | 0.5282 | 52.82% |
| CYP2C8 inhibition | - | 0.5955 | 59.55% |
| CYP inhibitory promiscuity | - | 0.7681 | 76.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6768 | 67.68% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9667 | 96.67% |
| Skin irritation | - | 0.7716 | 77.16% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8742 | 87.42% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5925 | 59.25% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6592 | 65.92% |
| Acute Oral Toxicity (c) | III | 0.6041 | 60.41% |
| Estrogen receptor binding | + | 0.7306 | 73.06% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6742 | 67.42% |
| Glucocorticoid receptor binding | + | 0.6869 | 68.69% |
| Aromatase binding | - | 0.4849 | 48.49% |
| PPAR gamma | + | 0.6602 | 66.02% |
| Honey bee toxicity | - | 0.7623 | 76.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.8724 | 87.24% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.94% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.98% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.69% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.09% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.19% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.61% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.33% | 92.68% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.71% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.28% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.91% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.80% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.91% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.18% | 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 | 163193139 |
| LOTUS | LTS0189502 |
| wikiData | Q105145541 |