(2R)-2-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethylchromen-6-ol
| Internal ID | 0dbaf8ce-5cbc-49d6-a800-33f7393e3e2f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocotrienols |
| IUPAC Name | (2R)-2-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethylchromen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O3/c1-19(2)9-7-10-20(3)15-24(28)16-21(4)11-8-13-27(6)14-12-23-18-25(29)17-22(5)26(23)30-27/h9,11-12,14-15,17-18,24,28-29H,7-8,10,13,16H2,1-6H3/b20-15+,21-11+/t24-,27+/m0/s1 |
| InChI Key | BDPWTJZRRJMGSJ-PXHMTAMCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H38O3 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethylchromen-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-3e6r7e-6-hydroxy-4812-trimethyltrideca-3711-trienyl-28-dimethylchromen-6-ol.jpg "2D Structure of (2R)-2-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethylchromen-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.6395 | 63.95% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6961 | 69.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7925 | 79.25% |
| OATP1B3 inhibitior | + | 0.9754 | 97.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9603 | 96.03% |
| P-glycoprotein inhibitior | + | 0.8608 | 86.08% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4111 | 41.11% |
| 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 | + | 0.6212 | 62.12% |
| CYP inhibitory promiscuity | + | 0.5365 | 53.65% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7114 | 71.14% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9352 | 93.52% |
| Skin irritation | - | 0.7073 | 70.73% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9579 | 95.79% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5675 | 56.75% |
| skin sensitisation | - | 0.6371 | 63.71% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4541 | 45.41% |
| Acute Oral Toxicity (c) | III | 0.6944 | 69.44% |
| Estrogen receptor binding | + | 0.7704 | 77.04% |
| Androgen receptor binding | - | 0.5650 | 56.50% |
| Thyroid receptor binding | + | 0.7158 | 71.58% |
| Glucocorticoid receptor binding | + | 0.6360 | 63.60% |
| Aromatase binding | + | 0.6531 | 65.31% |
| PPAR gamma | + | 0.7572 | 75.72% |
| Honey bee toxicity | - | 0.7799 | 77.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 | 99.35% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.81% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.34% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.52% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.19% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.89% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.27% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.10% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.43% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.75% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.62% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.42% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.01% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.19% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.24% | 90.71% |
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 | 163190897 |
| LOTUS | LTS0174666 |
| wikiData | Q104924569 |