Basic information about inhibitors

IPAD-DB ID	C00418
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	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In vitro, Molecular docking, Molecular dynamics (MD) simulation
Main Source	From Morus macroura fruit
Ref. Link

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