NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundWikstroelides J
NPACT-IdNPACT01017
IUPAC-
Synonyms2,4-Tetradecadienoic acid 2-(acetyloxy)-1,2,3,4,4a,4b,5a,6,6a,7,9a,9b-dodecahydro-3,6,6a,9b-tetrahydroxy-5a-(hydroxymethyl)-1,8-dimethyl-3-(1-methylethenyl)-7-oxobenz[7,8]azuleno[5,6-b]oxiren-4-yl ester,[1R-[1a,2?,3a,4a(2E,4E),4a?,4b?,5a?,6?,6a?,9aa,9ba]]-
PubChem Id10032323
ClassTerpenoids
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyKBVXOECUNSNMHD-CLFQNYSASA-N
InChi1S/C36H52O11/c1-7-8-9-10-11-12-13-14-15-16-17-18-26(39)46-31-27-30-33(20-37,47-30)32(41)36(44)25(19-22(4)28(36)40)35(27,43)23(5)29(45-24(6)38)34(31,42)21(2)3/h15-19,23,25,27,29-32,37,41-44H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25?,27?,29-,30+,31-,32-,3
SMILESO1[C@H]2[C@H]3[C@@](O)([C@H]4[C@](O)([C@H](O)[C@@]12CO)C(=O)C(=C4)C)[C@@H]([C@@H](OC(=O)C)[C@](O)([C@@H]3OC(=O)/C=C/C=C/CCCCCCCCC)C(=C)C)C
SMART[#6]CCCCCCCCC=CC=CC(=O)O[C@@H]1[C@H]2[C@@H]3O[C@]3(CO)[C@@H](O)[C@@]3(O)[C@@H](C=C([#6])C3=O)[C@@]2(O)[C@H]([#6])[C@@H](OC([#6])=O)[C@@]1(O)C([#6])=C
CAS No.206193-11-5
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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