General Information of the Compound
Compound ID
CP0124683
Compound Name
(E)-4-(3,5-dimethoxystyryl)phenol
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Synonyms
(E)-4-(3,5-dimethoxystyryl)phenol
18259-15-9
26R60S6A5I
3',5'-Dimethoxy-4-stilbenol
3,5-Dimethoxy-4'-hydroxy-trans-stilbene
3,5-Dimethoxy-4'-hydroxystilbene
4-((E)-2-(3,5-dimethoxyphenyl)ethenyl)phenol
4-(3,5-Dimethoxystyryl)phenol
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol
537-42-8
CHEBI:8630
CHEMBL83527
Pterostilbene
Pterostilbene, Pterocarpus
UNII-26R60S6A5I
VLEUZFDZJKSGMX-ONEGZZNKSA-N
pterostilben
pterostilbene
trans-3,5-dimethoxy-4'-hydroxystilbene
trans-pterostilbene
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Structure
Formula
C16H16O3
Molecular Weight
256.301
Canonical SMILES
COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1
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InChI
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
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InChIKey
VLEUZFDZJKSGMX-ONEGZZNKSA-N
CAS
537-42-8
Physicochemical Property
logP
3.5798
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
38.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 5281727
SID: 14798822
ChEMBL ID
CHEMBL83527
DrugBank ID
DB17939
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000828 HL60/MDR Homo sapiens (Human)  2
1
AC50 = 85000 nM
   TI
   LI
   LO
   TS
2
IC50 = 42000 nM
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 115.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT01242, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000831 PMNL Homo sapiens (Human)  1
1
IC50 = 530 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9320 nM
Protein ID: PT02148, Transient receptor potential cation channel subfamily A member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 3600 nM
   TI
   LI
   LO
   TS
2
IC50 = 7500 nM
   TI
   LI
   LO
   TS
Protein ID: PT02183, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000018 HL-60 Homo sapiens (Human)  1
1
IC50 = 35000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (E)-4-(3,5-dimethoxystyryl)phenol )
Drug Name (E)-4-(3,5-dimethoxystyryl)phenol
Target(s)
Peroxisome proliferator-activated receptor alpha (PPARA)
Agonist