(2R)-2-[(7E,9R)-9-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
| Internal ID | caced854-e8a2-47b6-a480-a8894e2c8d24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocotrienols |
| IUPAC Name | (2R)-2-[(7E,9R)-9-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol |
| SMILES (Canonical) | CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)C(CC=C(C)C)O)O |
| SMILES (Isomeric) | CC1=CC(=CC2=C1O[C@](CC2)(C)CCC=C(C)CC/C=C(\C)/[C@@H](CC=C(C)C)O)O |
| InChI | InChI=1S/C27H40O3/c1-19(2)12-13-25(29)21(4)11-7-9-20(3)10-8-15-27(6)16-14-23-18-24(28)17-22(5)26(23)30-27/h10-12,17-18,25,28-29H,7-9,13-16H2,1-6H3/b20-10?,21-11+/t25-,27-/m1/s1 |
| InChI Key | RFIIOYJLKCYOCK-PQCFZJQMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O3 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(7E,9R)-9-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/baacd010-84e4-11ee-9d84-3ff65dd9ee5b.jpg "2D Structure of (2R)-2-[(7E,9R)-9-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.5678 | 56.78% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6961 | 69.61% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8591 | 85.91% |
| OATP1B3 inhibitior | + | 0.9754 | 97.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9281 | 92.81% |
| P-glycoprotein inhibitior | + | 0.7534 | 75.34% |
| P-glycoprotein substrate | - | 0.6045 | 60.45% |
| CYP3A4 substrate | + | 0.6737 | 67.37% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | + | 0.5123 | 51.23% |
| CYP3A4 inhibition | - | 0.5906 | 59.06% |
| CYP2C9 inhibition | - | 0.8107 | 81.07% |
| CYP2C19 inhibition | - | 0.5869 | 58.69% |
| CYP2D6 inhibition | - | 0.8150 | 81.50% |
| CYP1A2 inhibition | - | 0.6163 | 61.63% |
| CYP2C8 inhibition | + | 0.6719 | 67.19% |
| CYP inhibitory promiscuity | + | 0.5365 | 53.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7114 | 71.14% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9205 | 92.05% |
| Skin irritation | - | 0.7073 | 70.73% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9208 | 92.08% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5851 | 58.51% |
| skin sensitisation | - | 0.6371 | 63.71% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8060 | 80.60% |
| Acute Oral Toxicity (c) | III | 0.6944 | 69.44% |
| Estrogen receptor binding | + | 0.7927 | 79.27% |
| Androgen receptor binding | - | 0.4842 | 48.42% |
| Thyroid receptor binding | + | 0.7135 | 71.35% |
| Glucocorticoid receptor binding | + | 0.6227 | 62.27% |
| Aromatase binding | + | 0.6673 | 66.73% |
| PPAR gamma | + | 0.7647 | 76.47% |
| Honey bee toxicity | - | 0.8022 | 80.22% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.34% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.67% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.08% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.22% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.00% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.81% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.26% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.02% | 93.18% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.80% | 93.40% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.13% | 98.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.78% | 97.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.72% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.49% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.50% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.40% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.64% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162899071 |
| LOTUS | LTS0175170 |
| wikiData | Q105235421 |