Basic information about inhibitors

IPAD-DB ID	C00534
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	Cu2+, Zn2+
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	(1) Resveratrol treatment reduced plaque pathology in Tg19959 mice, (2) Resveratrol feeding significantly increased the cysteine levels by 54%, diminished GSH levels by 21% and did not alter ascorbate levels, (3)resveratrol treatment for 45 days reduced the plaque pathology in a region specific manner, decreased brain glutathione and increased its precursor product cysteine,
Research Models	Tg19959 mice
Main Source	From red wine, peanuts, soy beans, and pomegranates
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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