2-[(1E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one
| Internal ID | e1131618-148a-4c20-9893-96bb9f1c0058 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(1E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-16,19,23,26H,11H2,1-8H3/b12-10+,14-13+,17-15+,18-9+ |
| InChI Key | PIYNCLUPGLBENL-KWKOZQQDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(1E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/18d7c9f0-861f-11ee-a05f-afe8d762a065.jpg "2D Structure of 2-[(1E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | + | 0.5524 | 55.24% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7496 | 74.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8277 | 82.77% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9779 | 97.79% |
| P-glycoprotein inhibitior | + | 0.7938 | 79.38% |
| P-glycoprotein substrate | - | 0.6705 | 67.05% |
| CYP3A4 substrate | + | 0.6092 | 60.92% |
| CYP2C9 substrate | - | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | - | 0.8976 | 89.76% |
| CYP2C9 inhibition | - | 0.8044 | 80.44% |
| CYP2C19 inhibition | + | 0.6632 | 66.32% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | - | 0.7186 | 71.86% |
| CYP2C8 inhibition | - | 0.5675 | 56.75% |
| CYP inhibitory promiscuity | + | 0.5747 | 57.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8085 | 80.85% |
| Carcinogenicity (trinary) | Non-required | 0.5854 | 58.54% |
| Eye corrosion | - | 0.9595 | 95.95% |
| Eye irritation | - | 0.9544 | 95.44% |
| Skin irritation | - | 0.7184 | 71.84% |
| Skin corrosion | - | 0.9813 | 98.13% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8500 | 85.00% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.5282 | 52.82% |
| skin sensitisation | - | 0.6815 | 68.15% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6163 | 61.63% |
| Acute Oral Toxicity (c) | III | 0.5102 | 51.02% |
| Estrogen receptor binding | + | 0.7816 | 78.16% |
| Androgen receptor binding | + | 0.5249 | 52.49% |
| Thyroid receptor binding | + | 0.6702 | 67.02% |
| Glucocorticoid receptor binding | + | 0.6946 | 69.46% |
| Aromatase binding | + | 0.6897 | 68.97% |
| PPAR gamma | + | 0.8113 | 81.13% |
| Honey bee toxicity | - | 0.7698 | 76.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9605 | 96.05% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 |
7 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.54% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.43% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.80% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.78% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.64% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.96% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.20% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.79% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.27% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.47% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.47% | 96.95% |
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 | 53387348 |
| LOTUS | LTS0167422 |
| wikiData | Q105209805 |