5-ethyl-2-[(2E,5E,7E,9R,10S,11Z)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one
| Internal ID | e47c7ec5-f068-4ab0-811c-cb7d7b67c410 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-ethyl-2-[(2E,5E,7E,9R,10S,11Z)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one |
| SMILES (Canonical) | CCC1=C(OC(=C(C1=O)C)CC=C(C)CC=CC(=CC(C)C(C(=CC)C)O)C)OC |
| SMILES (Isomeric) | CCC1=C(OC(=C(C1=O)C)C/C=C(\C)/C/C=C/C(=C/[C@@H](C)[C@@H](/C(=C\C)/C)O)/C)OC |
| InChI | InChI=1S/C26H38O4/c1-9-19(5)24(27)20(6)16-18(4)13-11-12-17(3)14-15-23-21(7)25(28)22(10-2)26(29-8)30-23/h9,11,13-14,16,20,24,27H,10,12,15H2,1-8H3/b13-11+,17-14+,18-16+,19-9-/t20-,24-/m1/s1 |
| InChI Key | KARZXNDNDLSNJC-COBXQWTNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O4 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-ethyl-2-[(2E,5E,7E,9R,10S,11Z)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7c4aedf0-85a4-11ee-96ce-e99f0a381793.jpg "2D Structure of 5-ethyl-2-[(2E,5E,7E,9R,10S,11Z)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | + | 0.6331 | 63.31% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7268 | 72.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8138 | 81.38% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9809 | 98.09% |
| P-glycoprotein inhibitior | + | 0.8741 | 87.41% |
| P-glycoprotein substrate | - | 0.5958 | 59.58% |
| CYP3A4 substrate | + | 0.6148 | 61.48% |
| CYP2C9 substrate | - | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | - | 0.7745 | 77.45% |
| CYP2C9 inhibition | - | 0.8391 | 83.91% |
| CYP2C19 inhibition | + | 0.7302 | 73.02% |
| CYP2D6 inhibition | - | 0.9106 | 91.06% |
| CYP1A2 inhibition | - | 0.6922 | 69.22% |
| CYP2C8 inhibition | - | 0.5863 | 58.63% |
| CYP inhibitory promiscuity | - | 0.5345 | 53.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.6813 | 68.13% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | - | 0.7780 | 77.80% |
| Skin corrosion | - | 0.9758 | 97.58% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8682 | 86.82% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | + | 0.5352 | 53.52% |
| skin sensitisation | - | 0.6228 | 62.28% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7853 | 78.53% |
| Acute Oral Toxicity (c) | III | 0.5410 | 54.10% |
| Estrogen receptor binding | + | 0.7093 | 70.93% |
| Androgen receptor binding | + | 0.6386 | 63.86% |
| Thyroid receptor binding | + | 0.6075 | 60.75% |
| Glucocorticoid receptor binding | + | 0.6905 | 69.05% |
| Aromatase binding | + | 0.5739 | 57.39% |
| PPAR gamma | + | 0.7632 | 76.32% |
| Honey bee toxicity | - | 0.7842 | 78.42% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 97.11% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.99% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.67% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.14% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.11% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.73% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.81% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.38% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.25% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.71% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.95% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585973 |
| LOTUS | LTS0263660 |
| wikiData | Q77496030 |