General Information of the Compound
Compound ID
CP0570324
Compound Name
(2S)-2''-Hydroxydemethoxymatteucinol
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Structure
Formula
C17H16O5
Molecular Weight
300.31
Canonical SMILES
Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccccc1O
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InChI
InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1
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InChIKey
WOGYXYDORXIAGE-ZDUSSCGKSA-N
CAS
77744-53-7
Physicochemical Property
logP
3.12674
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
86.99
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 157103
ChEMBL ID
CHEMBL1802147
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: PT01603, Neuraminidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 = 23900 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
CC50 > 100000 nM
   TI
   LI
   LO
   TS