NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compound21-O-methyltoosendanpentol
NPACT-IdNPACT00072
IUPAC17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Synonyms-
PubChem Id5319791
ClassTerpenoids
In-vitro anticancer activtiy 3 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeySBQFQOLBZXKZRP-UHFFFAOYSA-N
InChi1S/C31H52O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)36-8)25(34)28(3,4)35)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,17-19,21-26,32-35H,9,11-16H2,1-8H3
SMILESO[C@@H]1[C@]2([C@@H]([C@@]3([C@H](C([C@@H](O)CC3)(C)C)C1)C)CC[C@]1(C2=CC[C@H]1[C@H]1C[C@@H](O[C@@H]1OC)[C@H](O)C(O)(C)C)C)C
SMART[#6]O[C@H]1O[C@H](C[C@@H]1[C@@H]1CC=C2[C@]1([#6])CC[C@@H]1[C@@]3([#6])CC[C@H](O)[C@@]([#6])([#6])[C@@H]3C[C@H](O)[C@]21[#6])[C@H](O)[C@]([#6])([#6])O
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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