NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compoundconvalloside
NPACT-IdNPACT00536
IUPAC3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16 , 17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Synonyms3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16 ,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem Id3438253
ClassSteroids
In-vitro anticancer activity 6 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyCAYUJEAJKPLCAV-UHFFFAOYSA-N
InChi1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3
SMILESOC12C3C(C4(C(O)(CC3)CC(OC3OC(C(OC5OC(C(O)C(O)C5O)CO)C(O)C3O)C)CC4)C=O)CCC1(C(CC2)C1=CC(=O)OC1)C
SMART[#6]C1OC(OC2CCC3(C=O)C4CCC5([#6])C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CAS No.13473-51-3
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C086957
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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