NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundAgastinol
NPACT-IdNPACT00221
IUPAC8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SynonymsAgastinol ;(8S,7'R,8'S)-4-Hydroxybenzoic acid 4-(4-hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydrofuran-3-ylmethyl ester ;[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 4-hydroxybenzoate ;4-Hydroxy-benzoic acid 4-(4-hydroxy-3-methoxy-benzyl)-2-(4-hydroxy-3-methoxy-phenyl)-tetrahydro-furan-3-ylmethyl ester ;c1-32-24-12-16(3-9-22(24)29)11-19-14-34-26(18-6-10-23(30)25(13-18)33-2)21(19)15-35-27(31)17-4-7-20(28)8-5-17/h3-10,12-13,19,21,26,28-30H,11,14-15H2,1-2H3/t19-,21-,26+/m1/s
PubChem Id637406
ClassLignans
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsCASP3 |   All | 
Properties Physical   Elemental  Topological
InChi KeyGFXHOKACHHWSQG-KCPMXOJXSA-N
InChi1S/C27H28O8/c1-32-24-12-16(3-9-22(24)29)11-19-14-34-26(18-6-10-23(30)25(13-18)33-2)21(19)15-35-27(31)17-4-7-20(28)8-5-17/h3-10,12-13,19,21,26,28-30H,11,14-15H2,1-2H3/t19-,21-,26+/m1/s1
SMILESO1[C@H]([C@@H]([C@@H](C1)Cc1cc(OC)c(O)cc1)COC(=O)c1ccc(O)cc1)c1cc(OC)c(O)cc1
SMART[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])[C@@]1([H])[C@@]([H])(OC([H])([H])[C@@]1([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C456054
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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