General Information of the Compound
Compound ID
CP0875293
Compound Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-isobutyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
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Structure
Formula
C24H26O10
Molecular Weight
474.462
Canonical SMILES
CC(C)C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
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InChI
InChI=1S/C24H26O10/c1-10(2)7-16-18(28)20(30)21(31)24(33-16)34-23-19(29)17-14(27)8-13(26)9-15(17)32-22(23)11-3-5-12(25)6-4-11/h3-6,8-10,16,18,20-21,24-28,30-31H,7H2,1-2H3/t16-,18-,20+,21+,24-/m0/s1
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InChIKey
XDTPAAMXVSEUMQ-IMLMFSNGSA-N
Physicochemical Property
logP
1.8093
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
170.05
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
10
Complexity
34

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 71527473
SID: 163520734
ChEMBL ID
CHEMBL2326706
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00856, Ribosomal protein S6 kinase alpha-3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 480 nM
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