NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a a
CompoundPoncirin
NPACT-IdNPACT00878
IUPAC(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,45-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
SynonymsIsosakuranetin-7-neohesperidoside
PubChem Id442456
ClassFlavonoid
In-vitro anticancer activtiy 4 cancer cell lines
In-Vivo anticancer activtiy No
TargetsBAX | BCL2L1 | CASP3 | CCNB1 | CDC25C | CDK1 | PARP1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyNLAWPKPYBMEWIR-SKYQDXIQSA-N
InChi1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILESO([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1Oc1cc2O[C@@H](CC(=O)c2c(O)c1)c1ccc(OC)cc1)CO)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C
SMART[H]OC1=C2C(O[C@]([H])(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C([H])([H])C2=O)=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C1[H]
CAS No.14941-08-3
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C119641
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, R&D Chemicals, Sigma-Aldrich, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.