NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundCucurbitacin I
NPACT-IdNPACT00453
IUPAC(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
SynonymsElatericin B; 1,2-Dehydroelatericin A
PubChem Id5281321
ClassTerpenoids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsJAK2 | STAT3 |   All | 
Properties Physical   Elemental  Topological
InChi KeyNISPVUDLMHQFRQ-MKIKIEMVSA-N
InChi1S/C30H42O7/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/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
SMILESO[C@H]1[C@@H]([C@@]2([C@]([C@H]3[C@@](C(=O)C2)([C@H]2C(=CC3)C(C(=O)C(=C2)O)(C)C)C)(C1)C)C)[C@](O)(C)C(=O)/C=C/C(O)(C)C
SMART[H]OC1=C([H])[C@]2([H])C(=C([H])C([H])([H])[C@]3([H])[C@]2(C(=O)C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])([C@]([H])(O[H])C([H])([H])[C@@]32C([H])([H])[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])[C@](C1=O)(C([H])([H])[H])C([H])([H])[H]
CAS No.2222-07-3
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C038106
HIT   C0533
NCI-60 GI50 data   -
Suppliers ABI Chem, ZINC, 
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.