NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundVibsanins P
NPACT-IdNPACT01366
IUPAC-
Synonyms(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl 3-methylbut-2-enoate;[(1S,4E,7S,8E,10R,11R)-4-(hydroxymethyl)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-10-yl] 3-methylbut-2-enoate;2-butenoic acid, 3-methyl-, (1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(2E)-4-hydroxy-4-methyl-2-pentenyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl ester;3-Methyl-but-2-enoic acid 8-hydroxymethyl-5-(4-hydroxy-4-methyl-pent-2-enyl)-1,5-dimethyl-12-oxa-bicyclo[9.1.0]dodeca-3,7-dien-2-yl ester;
PubChem Id643712
ClassTerpenoids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyISSYTMWXBGIZDF-XWMBFTBISA-N
InChi1S/C25H38O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-16,20-21,26,28H,8-9,13-14,17H2,1-6H3/b12-7+,15-11+,19-10+/t20-,21+,24+,25+/m1/s1
SMILESO1[C@@]2([C@@H]1CCC(=CC[C@@](C=C[C@H]2OC(=O)C=C(C)C)(C/C=C/C(O)(C)C)C)CO)C
SMART[H]OC([H])([H])C1=C([H])/C([H])([H])[C@](C([H])=C([H])[C@@]([H])(OC(=O)C([H])=C(/C([H])([H])[H])C([H])([H])[H])[C@@]2(O[C@@]2([H])C([H])([H])C1([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])=C(/[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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