General Information of the Compound
Compound ID
CP0429081
Compound Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
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Structure
Formula
C20H18O9
Molecular Weight
402.355
Canonical SMILES
O[C@H]1CO[C@H]([C@H](O)[C@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1
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InChI
InChI=1S/C20H18O9/c21-9-3-1-8(2-4-9)14-6-12(24)15-10(22)5-11(23)16(19(15)29-14)20-18(27)17(26)13(25)7-28-20/h1-6,13,17-18,20-23,25-27H,7H2/t13-,17-,18+,20-/m0/s1
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InChIKey
YCCJEBDPVUMZGE-NTCOEUGSSA-N
Physicochemical Property
logP
0.7308
Rotatable Bonds
2
Heavy Atom Count
29
Polar Areas
160.82
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
9
Complexity
29

"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: 118707634
ChEMBL ID
CHEMBL3314496
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: PT02973, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS