NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundCasearborin A
NPACT-IdNPACT00399
IUPAC[(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxy-3-methoxybenzoate
Synonyms-
PubChem Id5352094
ClassTerpenoids
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyRKOVIXOSRVSKPI-OLAUXWBOSA-N
InChi1S/C31H38O8/c1-7-18(2)12-14-30(6)19(3)13-15-31-25(28(36-20(4)32)39-29(31)37-21(5)33)16-24(17-26(30)31)38-27(35)22-8-10-23(34)11-9-22/h7-12,16,19,24,26,28-29,34H,1,13-15,17H2,2-6H3/b18-12+/t19-,24+,26+,28+,29-,30-,31-/m1/s1
SMILESO1[C@@H](OC(=O)C)[C@]23[C@H]([C@@]([C@@H](CC2)C)(C/C=C(C)/C=C)C)C[C@@H](OC(=O)c2ccc(O)cc2)C=C3[C@H]1OC(=O)C
SMART[#6][C@@H]1CC[C@@]23[C@H](OC([#6])=O)O[C@H](OC([#6])=O)C2=C[C@@H](C[C@H]3[C@]1([#6])CC=C(/[#6])C=C)OC(=O)C1=CC=C(O)C=C1
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   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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