NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundAntofine
NPACT-IdNPACT01131
IUPAC-
SynonymsPregn-5-en-20-one, 3.beta.-hydroxy-, acetate;Pregn-5-en-20-one, 3-(acetyloxy)-, (3.beta.)-;Antofin;Artivis;Enescorb;Previsone;Sharmone;Pregenolone acetate;Pregnenolone-3-acetate;Pregn-5-en-20-one, acetate;
PubChem Id639288
ClassAlkaloids
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsBCL2 | BCL2L1 | CASP8 | CCND1 | CCNE1 | CDK4 | CTNNBIP1 | PARP1 | TNF |   All | 
Properties Physical   Elemental  Topological
InChi KeyNCVWJDISIZHFQS-CQSZACIVSA-N
InChi1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1
SMILESO(c1cc2c3C[C@@H]4N(CCC4)Cc3c3c(c2cc1OC)cc(OC)cc3)C
SMART[#6]OC1=CC2=C(C=C1)C1=C(C[C@H]3CCCN3C1)C1=CC(O[#6])=C(O[#6])C=C21
CAS No.1778-02-5
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C473343
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
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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