NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundEscobarine B
NPACT-IdNPACT00566
IUPAC(1aS,1bS,2S,3aS,7aR,7bS,9aR)-9a-ethynyl-2-hydroxy-1a-(hydroxymethyl)-4,4,7a-trimethyl-2,3,3a,5,6,7,7b,8-octahydro-1bH-phenanthro[1,2-b]oxiren-9-one
Synonyms-
PubChem Id11983335
ClassTerpenoids
In-vitro anticancer activity 5 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyOALKGOAONKVJBG-OJQPHWMWSA-N
InChi1S/C20H28O4/c1-5-19-15(23)9-12-16(20(19,11-21)24-19)13(22)10-14-17(2,3)7-6-8-18(12,14)4/h1,12-14,16,21-22H,6-11H2,2-4H3/t12-,13-,14-,16-,18+,19-,20+/m0/s1
SMILESO1[C@@]2([C@H]3[C@@H]([C@@]4([C@H](C(CCC4)(C)C)C[C@@H]3O)C)CC(=O)[C@]12C#C)CO
SMART[#6][C@@]1([#6])CCC[C@]2([#6])[C@H]3CC(=O)[C@@]4(O[C@]4(CO)[C@@H]3[C@@H](O)C[C@@H]12)C#C
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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