NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundCalyxins I
NPACT-IdNPACT00384
IUPAC-
Synonyms-
PubChem Id10327269
ClassFlavonoid
In-vitro anticancer activtiy 2 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyUJEBJUQQVRWYAG-SOFNOPICSA-N
InChi1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-,38-,40
SMILESO1[C@@H]([C@@H]2[C@@H](C[C@@H]1CCc1ccc(O)cc1)c1c(O[C@H]2c2ccc(O)cc2)c(c(OC)cc1O)C(=O)/C=C/c1ccc(O)cc1)c1ccc(O)cc1
SMART[H]OC1=C([H])C([H])=C(C([H])=C(/[H])C(=O)C2=C3O[C@@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])[C@@]4([H])C3=C(O[H])C([H])=C2OC([H])([H])[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]
CAS No.252060-65-4
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C410688
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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