NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundCasearborin E
NPACT-IdNPACT00403
IUPAC(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synonyms-
PubChem Id6367399
ClassTerpenoids
In-vitro anticancer activtiy 2 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyNVVFTAMNEDAOEH-QGOAFFKASA-N
InChi1S/C33H40O10/c1-8-18(2)13-14-32(7)19(3)15-28(42-29(38)23-9-11-24(37)12-10-23)33-26(16-25(17-27(32)33)39-20(4)34)30(40-21(5)35)43-31(33)41-22(6)36/h8-13,16,19,25,27-28,30-31,37H,1,14-15,17H2,2-7H3/b18-13+
SMILESO1[C@@H](OC(=O)C)[C@]23[C@@H]([C@@]([C@H](C[C@H]2OC(=O)c2ccc(O)cc2)C)(C/C=C(C)/C=C)C)C[C@@H](OC(=O)C)C=C3[C@@H]1OC(=O)C
SMART[#6][C@H]1C[C@@H](OC(=O)C2=CC=C(O)C=C2)[C@@]23[C@H](OC([#6])=O)O[C@@H](OC([#6])=O)C2=C[C@@H](C[C@@H]3[C@]1([#6])CC=C(/[#6])C=C)OC([#6])=O
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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