Basic information about inhibitors

IPAD-DB ID	C00982
Name	6-Shogaol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 2 4 O 3
Molecular Weight	276.4g/mol
IUPAC Name	(E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
InChI	InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8, 10, 12-13, 19H, 3-6, 9, 11H2, 1-2H3/b8-7+
InChIKey	OQWKEEOHDMUXEO-BQYQJAHWSA-N
Canonical SMILES	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
PubChem CID	5281794
DrugBank Accession Number	-
CAS Registry Number	555-66-8, 23513-13-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 pentamer
Effects	(1) 6-shogaol is able to disrupt the protein ordered structure docking between adjacent fibril chains, (2) 6-shogaol appreciably affect the protein stability, reducing the percentual content of beta sheets, the order parameter value and the inter-chain interaction area ,
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	276.37
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	307.22
Density(Computed by ADMETlab 2.0)	0.899
nRing(Computed by ADMETlab 2.0)	1
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)	8
Flexibility(Computed by ADMETlab 2.0)	1.125
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.633
LogD(Computed by ADMETlab 2.0)	3.452

ADMET properties

logP(Computed by ADMETlab 2.0)	4.04
TPSA(Computed by SwissADME)	46.53 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	9

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)	-5.15 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