NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compound2-deoxycucurbitacin D
NPACT-IdNPACT00098
IUPAC(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Synonyms(2|A,3|A)-2,3,23-trihydroxyurs-12-en-28-oic acid
PubChem Id21597452
ClassTerpenoids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyKMFVVUWIGLRRLZ-NTLQYXAJSA-N
InChi1S/C30H44O6/c1-25(2,35)14-13-22(33)30(8,36)24-19(31)15-27(5)20-11-9-17-18(10-12-21(32)26(17,3)4)29(20,7)23(34)16-28(24,27)6/h9,13-14,18-20,24,31,35-36H,10-12,15-16H2,1-8H3/b14-13+/t18-,19-,20+,24+,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)CC4)(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])([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([H])([H])[H])C(=O)C([H])=C(/[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C482490
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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