Basic information about inhibitors

IPAD-DB ID	C00560
Name	Oleuropein aglycone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 2 2 O 8
Molecular Weight	378.4g/mol
IUPAC Name	methyl (4S, 5E, 6R)-4-[2-[2-(3, 4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
InChI	InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5, 8, 10, 13, 19-21, 24H, 6-7, 9H2, 1-2H3/b12-3+/t13-, 19+/m0/s1
InChIKey	BIWKXNFEOZXNLX-BBHIFXBUSA-N
Canonical SMILES	CC=C1C(C(=COC1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O
PubChem CID	56802347
DrugBank Accession Number	-
CAS Registry Number	31773-95-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Significantly effective against Aβ oligomerization, fibrillization and aggregate deposition
Research Models	In C.elegans strains
Main Source	In plants such as Xylariaceae, Clove, Privet and other plants
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	378.37
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	371.934
Density(Computed by ADMETlab 2.0)	1.017
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	15
Flexibility(Computed by ADMETlab 2.0)	0.533
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-2.308
LogD(Computed by ADMETlab 2.0)	1.931

ADMET properties

logP(Computed by ADMETlab 2.0)	1.626
TPSA(Computed by SwissADME)	122.52
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
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)	-7.79

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.56