5-[[2,8-Dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol
| Internal ID | 2033865e-253b-42b7-be13-46ec65b59d03 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocotrienols |
| IUPAC Name | 5-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol |
| SMILES (Canonical) | CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC3=C(C=C(C4=C3CCC(O4)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O |
| SMILES (Isomeric) | CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC3=C(C=C(C4=C3CCC(O4)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O |
| InChI | InChI=1S/C54H78O4/c1-38(2)19-13-21-40(5)23-15-25-42(7)27-17-31-53(11)33-29-46-37-47(35-44(9)50(46)57-53)56-52-48-30-34-54(12,58-51(48)45(10)36-49(52)55)32-18-28-43(8)26-16-24-41(6)22-14-20-39(3)4/h19-20,23-24,27-28,35-37,55H,13-18,21-22,25-26,29-34H2,1-12H3 |
| InChI Key | XOPGGNWDSFHYPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H78O4 |
| Molecular Weight | 791.20 g/mol |
| Exact Mass | 790.59001097 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 17.10 |
| There are no found synonyms. |
![2D Structure of 5-[[2,8-Dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ac666490-8553-11ee-b039-5d99429f32f6.jpg "2D Structure of 5-[[2,8-Dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.16% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.67% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.46% | 94.73% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 92.95% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.07% | 92.08% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.99% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.46% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.17% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.54% | 98.95% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.87% | 95.52% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.97% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.69% | 91.07% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.94% | 92.68% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.14% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.63% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.38% | 92.94% |
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.
To see more specific details click the taxa you are interested in.
| Cratoxylum cochinchinense |
| Iryanthera grandis |
| PubChem | 162874012 |
| LOTUS | LTS0137180 |
| wikiData | Q104201196 |