NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundMeliatoxin B1
NPACT-IdNPACT00765
IUPAC-
Synonyms24-Norchola-20,22-diene-4-carboxaldehyde, 2,3-bis(acetyloxy)-4,8-dimethyl-11,15-dioxo-21,23-epoxy-1,7,19-trihydroxy-, cyclic 4,19-(2-methyl-1-oxobutylacetal), (1-alpha,2-alpha,3-alpha,4-beta(alpha-S),5-alpha,7-alpha,13-alpha,17-alpha)-
PubChem Id174647
ClassTerpenoids
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyPGTAYRVRANEPEM-UHFFFAOYSA-N
InChi1S/C35H46O12/c1-8-16(2)30(42)47-31-34(7)23-12-24(40)33(6)22-11-20(38)25(19-9-10-43-14-19)32(22,5)13-21(39)27(33)35(23,15-44-31)28(41)26(45-17(3)36)29(34)46-18(4)37/h9-10,14,16,22-29,31,40-41H,8,11-13,15H2,1-7H3
SMILESO1CC23C4C(C5C(CC4=O)(C(C(=O)C5)c4ccoc4)C)(C(O)CC2C(C(OC(=O)C)C(OC(=O)C)C3O)(C1OC(=O)C(CC)C)C)C
SMART[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])OC([H])([H])[C@@]2([C@@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])OC(=O)C([H])([H])[H])[C@@]2([H])C(=O)C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C4=C([H])OC([H])=C4[H])C(=O)C([H])([H])[C@@]3([H])[C@]12C([H])([H])[H]
CAS No.87617-81-0
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   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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