NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compoundconvallatoxol
NPACT-IdNPACT00133
IUPAC3-[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SynonymsPerconval;Mannopyranoside, strophanthidol-3 6-deoxy-, alpha-L-;5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,14,19-trihydroxy-;3-[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-
PubChem Id18620
ClassSteroids
In-vitro anticancer activity 6 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyUQEKVLJMBGSQGS-TXWZKFBRSA-N
InChi1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15?,17-,18+,19?,20?,22+,23?,24?,25+,26+,27-,28-,29-/m0/s1
SMILESO[C@@]12C3C([C@@]4([C@](O)(CC3)C[C@@H](O[C@H]3OC([C@@H](O)C(O)C3O)C)CC4)CO)CC[C@@]1([C@H](CC2)C1=CC(=O)OC1)C
SMART[#6]C1O[C@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5([#6])[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C2=CC(=O)OC2)C(O)C(O)[C@@H]1O
CAS No.3253-62-1
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   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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