NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundMelianin B
NPACT-IdNPACT00763
IUPAC[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
Synonyms-
PubChem Id44566528
ClassTerpenoids
In-vitro anticancer activtiy 6 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyLCWARTZNQSKAAQ-CRGCUESASA-N
InChi1S/C41H58O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(46)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(45)38(5,6)47-22-26/h10-14,16,26-28,30-35,44-45H,15,17-22H2,1-9H3/t26?,27-,28+,30-,31-,32+,33+,34-,35-,
SMILESO([C@H]1[C@@]2([C@@H]([C@@]3([C@H](C([C@H](OC(=O)c4ccccc4)C[C@@H]3OC(=O)C)(C)C)C1)C)CC[C@@]1(C2=CC[C@H]1[C@H]1C[C@@H](O)[C@H](O)C(OC1)(C)C)C)C)C(=O)C
SMART[H]O[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])O[C@](C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])[C@](C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
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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