| IPAD-DB ID | C00596 |
| Name | δ-Tocotrienol(δ-T3) |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | - |
| Molecular Weight | - |
| IUPAC Name | (R)-2, 8-dimethyl-2-((3E, 7E)-4, 8, 12-trimethyltrideca-3, 7, 11-trien-1-yl)chroman-6-ol |
| InChI | InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10, 12, 14, 18-19, 28H, 7-9, 11, 13, 15-17H2, 1-6H3/b21-12+, 22-14+/t27-/m1/s1 |
| InChIKey | ODADKLYLWWCHNB-LDYBVBFYSA-N |
| Canonical SMILES | OC1=CC(C)=C(O[C@@](CC/C=C(C)/CC/C=C(C)/CC/C=C(C)\C)(C)CC2)C2=C1 |
| PubChem CID | - |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 396.61 |
| Hac(Computed by SwissADME) | 29 |
| Volume(Computed by ADMETlab 2.0) | 460.197 |
| Density(Computed by ADMETlab 2.0) | 0.861 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 14 |
| Flexibility(Computed by ADMETlab 2.0) | 0.643 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -5.31 |
| LogD(Computed by ADMETlab 2.0) | 5.668 |
| logP(Computed by ADMETlab 2.0) | 7.98 |
| TPSA(Computed by SwissADME) | 29.46 Ų |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 9 |
| GI Absorption(Computed by SwissADME) | |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | |
| P-gp Substrate(Computed by SwissADME) | |
| CYP1A2 Inhibitor(Computed by SwissADME) | |
| CYP2C19 Inhibitor(Computed by SwissADME) | |
| CYP2C9 Inhibitor(Computed by SwissADME) | |
| CYP2D6 Inhibitor(Computed by SwissADME) | |
| CYP3A4 Inhibitor(Computed by SwissADME) | |
| log Kp(Skin Permeation)(Computed by SwissADME) |
| Lipinski(Computed by SwissADME) | |
| Ghose(Computed by SwissADME) | |
| Veber(Computed by SwissADME) | |
| Egan(Computed by SwissADME) | |
| Muegge(Computed by SwissADME) | |
| Bioavailability Score(Computed by SwissADME) |