NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundCucurbitacin D
NPACT-IdNPACT00450
IUPAC[(E)-6-(2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
SynonymsElatericine A
PubChem Id5281318
ClassTerpenoids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsBCL2 | BCL2L1 | NFKB1 |   All | 
Properties Physical   Elemental  Topological
InChi KeySRPHMISUTWFFKJ-QJNWWGCFSA-N
InChi1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1
SMILESO[C@H]1[C@@H]([C@@]2([C@]([C@H]3[C@]([C@H]4C(=CC3)C(C(=O)[C@@H](O)C4)(C)C)(C(=O)C2)C)(C1)C)C)[C@](O)(C)C(=O)/C=C/C(O)(C)C
SMART[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(C([H])([H])[C@]([H])(O[H])C(=O)[C@@]4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C(=O)C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@](O[H])(C(=O)C([H])=C(/[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
CAS No.3877-86-9
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C038105
HIT   -
NCI-60 GI50 data   3877-86-9
Suppliers ABI Chem, Ambinter, IS Chemical Technology, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.