Basic information about inhibitors

IPAD-DB ID	C00641
Name	Resveratrol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 4 H 1 2 O 3
Molecular Weight	228.24g/mol
IUPAC Name	5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1, 3-diol
InChI	InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9, 15-17H/b2-1+
InChIKey	LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Canonical SMILES	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
PubChem CID	445154
DrugBank Accession Number	DB02709
CAS Registry Number	501-36-0

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	(1) Markedly lowers the levels of secreted and intracellular amyloid-β (Aβ) peptides produced from different cell lines, (2)Resveratrol does not inhibit Aβ production, because it has no effect on the Aβ-producing enzymes β- and γ-secretases, but promotes instead intracellular degradation of Aβ via a mechanism that involves the proteasome, (3)the resveratrol induced decrease of Aβ could be prevented by several selective proteasome inhibitors and by siRNA-directed silencing of the proteasome subunit β5, (4) resveratrol did not affect APP metabolism and Aβ production,
Research Models	HEK293 cells, N2a cells
Main Source	Mainly found in grapes and red wine
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	228.24
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	241.503
Density(Computed by ADMETlab 2.0)	0.944
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	13
Flexibility(Computed by ADMETlab 2.0)	0.154
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.273
LogD(Computed by ADMETlab 2.0)	3.363

ADMET properties

logP(Computed by ADMETlab 2.0)	2.97
TPSA(Computed by SwissADME)	60.69 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	2

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.85 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55