NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundD-delta-tocotrienol
NPACT-IdNPACT00481
IUPAC(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
Synonymsdelta-Tocotrienol;Tocotrienol,delta;Delta-tocotrienols;2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl);2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl);8-Methyltocotrienol;(R)-delta-Tocotrienol;6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-(7CI,8CI);(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol;(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol;2H-1-benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl];2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-,(2R)-(9CI);2R,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol
PubChem Id5282350
ClassTerpenoids
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsMMP9 | NFKB1 | VEGFA |   All | 
Properties Physical   Elemental  Topological
InChi KeyODADKLYLWWCHNB-LDYBVBFYSA-N
InChi1S/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
SMILESO1[C@@](CCc2c1c(cc(O)c2)C)(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
SMART[H]OC1=C([H])C2=C(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(/C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])C(=C1[H])C([H])([H])[H]
CAS No.25612-59-3
Structure
Download

Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.