NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundCelastrol
NPACT-IdNPACT00411
IUPAC-
SynonymsTripterine;Tripterin
PubChem Id122724
ClassTerpenoids
In-vitro anticancer activity 11 cancer cell lines
In-Vivo anticancer activity Yes
TargetsNFKB1 | NFKBIA |   All | 
Properties Physical   Elemental  Topological
InChi KeyKQJSQWZMSAGSHN-JJWQIEBTSA-N
InChi1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
SMILESOC(=O)[C@]1(C[C@H]2[C@]3([C@](CC[C@]2(CC1)C)(C1=CC=C2C(=CC(=O)C(=C2C)O)[C@@]1(CC3)C)C)C)C
SMART[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C4=C([H])C([H])=C5C(=C(O[H])C(=O)C([H])=C5[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]
CAS No.34157-83-0
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C050414
HIT   C0036
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, Ambinter, Calbiochem, ChemMol, Hangzhou APIChem Technology, Kingston Chemistry, MolPort, Selleck Chemicals, Selleckbio, Therapeutic Targets Database, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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