Basic information about inhibitors

IPAD-DB ID	C00967
Name	Oleuropein
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 3 2 O 1 3
Molecular Weight	540.5 g/mol
IUPAC Name	methyl (4S, 5E, 6S)-4-[2-[2-(3, 4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
InChI	InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5, 8, 11, 14, 18, 20-22, 24-28, 30-32H, 6-7, 9-10H2, 1-2H3/b13-3+/t14-, 18+, 20+, 21-, 22+, 24-, 25-/m0/s1
InChIKey	RFWGABANNQMHMZ-ZCHJGGQASA-N
Canonical SMILES	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O
PubChem CID	5281544
DrugBank Accession Number	-
CAS Registry Number	32619-42-4

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 pentamer
Effects	(1) Oleuropein is able to disrupt the protein ordered structure docking between adjacent fibril chains, (2)oleuropein appreciably affect the protein stability, reducing the percentual content of beta sheets, the order parameter value and the inter-chain interaction area , (3)oleuropein proved to remarkably reduce the amyloid beta structure content,
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	540.51
Hac(Computed by SwissADME)	38
Volume(Computed by ADMETlab 2.0)	511.104
Density(Computed by ADMETlab 2.0)	1.057
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	13
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.524
Stero Centers(Computed by ADMETlab 2.0)	7
LogS(Computed by ADMETlab 2.0)	-1.576
LogD(Computed by ADMETlab 2.0)	1.014

ADMET properties

logP(Computed by ADMETlab 2.0)	0.136
TPSA(Computed by SwissADME)	201.67
Hbond Acceptor(Computed by SwissADME)	13
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)

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)	-9.92

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.11