Basic information about inhibitors

IPAD-DB ID	C00796
Name	ε-viniferin glucoside (EVG)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 4 H 3 2 O 1 1
Molecular Weight	616.6 g/mol
IUPAC Name	(2S, 3R, 4S, 5S, 6R)-2-[[(2S, 3S)-3-(3, 5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2, 3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15, 27, 29-42H, 16H2/b4-1+/t27-, 29+, 30-, 31+, 32-, 33-, 34-/m1/s1
InChIKey	NHYFNLFVNSLRES-YNVKLIFMSA-N
Canonical SMILES	C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)O
PubChem CID	46890010
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	93 ± 3%(10 μM Aβ (25-35)), 97 ± 13%(10 μM Aβ (1-40), 59 ± 7%(5 μM Aβ (1-40)), 70 ± 2%(5 μM Aβ (1-42)), 89 ± 9%(10 μM Aβ (1-42))
Toxicity	VG protected PC12 cells from Aβ-induced toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	-
Research Models	PC12 cells
Main Source	-
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	616.61
Hac(Computed by SwissADME)	45
Volume(Computed by ADMETlab 2.0)	607.7
Density(Computed by ADMETlab 2.0)	1.014
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	35
Flexibility(Computed by ADMETlab 2.0)	0.2
Stero Centers(Computed by ADMETlab 2.0)	7
LogS(Computed by ADMETlab 2.0)	-3.908
LogD(Computed by ADMETlab 2.0)	2.857

ADMET properties

logP(Computed by ADMETlab 2.0)	3.013
TPSA(Computed by SwissADME)	189.53
Hbond Acceptor(Computed by SwissADME)	11
Hbond Donor(Computed by SwissADME)	8
Rotatable Bonds(Computed by SwissADME)	7

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-7.51

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	4
Bioavailability Score(Computed by SwissADME)	0.17