NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundDiarctigenin
NPACT-IdNPACT00501
IUPAC(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-[5-[[(3R,4R)-4-[(3,D8514-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-one
Synonyms-
PubChem Id16215736
ClassLignans
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsIL1B | IL6 | NFKB1 | NOS2 | PTGER3 | TNF |   All | 
Properties Physical   Elemental  Topological
InChi KeyXYMRYKOVQDOJFH-VZNYXHRGSA-N
InChi1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28-,29+,30+/m0/s1
SMILESO1C[C@@H]([C@@H](Cc2cc(c3cc(C[C@@H]4[C@H](COC4=O)Cc4cc(OC)c(OC)cc4)cc(OC)c3O)c(O)c(OC)c2)C1=O)Cc1cc(OC)c(OC)cc1
SMART[#6]OC1=C(O[#6])C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(O[#6])=C(O)C(=C2)C2=CC(C[C@@H]3[C@@H](CC4=CC(O[#6])=C(O[#6])C=C4)COC3=O)=CC(O[#6])=C2O)C=C1
CAS No.160433-41-0
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C532887
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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