NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compound4'-demethylpodophyllotoxin
NPACT-IdNPACT00156
IUPAC(5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Synonyms3-O-(E)-p-Coumaroylbetulinic Acid ;3.beta.-O-trans-Coumaroylbetulinic acid ;4'-Demethyldeoxypodophyllotoxin ;4'-Demethyldesoxypodophyllotoxin ;Podophyllotoxin, 4'-O-demethyl-4-deoxy ;Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-(5-alpha,5a-beta,8a-alpha))-furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-,(5r,5ar,8ar)-
PubChem Id122667
ClassLignans
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyYVCVYCSAAZQOJI-BTINSWFASA-N
InChi1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1
SMILESO1C[C@H]2[C@@H]([C@@H](c3c([C@@H]2O)cc2OCOc2c3)c2cc(OC)c(O)c(OC)c2)C1=O
SMART[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])C2=C([H])C3=C(OC([H])([H])O3)C([H])=C2[C@]([H])(O[H])[C@@]2([H])C([H])([H])OC(=O)[C@]12[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, MolPort, ZINC, 
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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