NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundLupeol
NPACT-IdNPACT00726
IUPAC(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
SynonymsLupeol;Monogynol B;Clerodol;farganasterol;Fagarasterol;b-viscol;(3beta)-lup-20(29)-en-3-ol;.beta.-Viscol
PubChem Id259846
ClassTerpenoids
In-vitro anticancer activity 11 cancer cell lines
In-Vivo anticancer activity Yes
TargetsPROM1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyMQYXUWHLBZFQQO-QGTGJCAVSA-N
InChi1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1
SMILESO[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4([C@@H]([C@@H]5[C@@](CC4)(CC[C@H]5C(=C)C)C)CC3)C)(CC2)C)(CC1)C)(C)C
SMART[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[H]
CAS No.545-47-1
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C010480
HIT   C0336
NCI-60 GI50 data   545-47-1
Suppliers AAA Chemistry, ABI Chem, Ambinter, MolPort, R&D Chemicals, Therapeutic Targets Database, 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

 






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