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) |