Basic information about inhibitors

IPAD-DB ID	C00886
Name	Cyanidin-3-O-glucoside (Cy-3G)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 1 O 1 1 +
Molecular Weight	449.4 g/mol
IUPAC Name	(2S, 3R, 4S, 5S, 6R)-2-[2-(3, 4-dihydroxyphenyl)-5, 7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6, 16-19, 21-22, 27-29H, 7H2, (H3-, 23, 24, 25, 26)/p+1/t16-, 17-, 18+, 19-, 21-/m1/s1
InChIKey	RKWHWFONKJEUEF-GQUPQBGVSA-O
Canonical SMILES	C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
PubChem CID	441667
DrugBank Accession Number	-
CAS Registry Number	47705-70-4

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	Protects cultured neuronal cells from Aβ40-induced cytotoxicity
ROS(reactive oxygen species)	Cy-3G could reduce greatly the oxidative stress induced by Aβ40 fibrillogenesis
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ40 fibrils
Effects	(1) Cy-3G significantly inhibits Aβ40 fibrillogenesis and disintegrates mature Aβ fibrils, (2)When the Aβ40/Cy-3G ratio was further increased to 1:3, a significant inhibitory effect on Aβ40 fibril formation was observed, with the final ThT intensity being reduced by ∼95%, (3)Cy-3G slightly prevents the conformational transition of Aβ40 from its initial random coil to the β-sheet state at a high concentration,
Research Models	Molecular dynamics, PC12 cell
Main Source	Widely available in natural fruits and vegetables
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	449.38
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	414.465
Density(Computed by ADMETlab 2.0)	1.084
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	1
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.174
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-3.544
LogD(Computed by ADMETlab 2.0)	1.163

ADMET properties

logP(Computed by ADMETlab 2.0)	0.007
TPSA(Computed by SwissADME)	193.44
Hbond Acceptor(Computed by SwissADME)	11
Hbond Donor(Computed by SwissADME)	8
Rotatable Bonds(Computed by SwissADME)	4

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)	-8.94

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.17