Basic information about inhibitors

IPAD-DB ID	C01339
Name	Oleuropein aglycone (OleA)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	methyl (2R, 4S, E)-4-(2-(3, 4-dihydroxyphenethoxy)-2-oxoethyl)-3-ethylidene-2-hydroxy-3, 4-dihydro-2H-pyran-5-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	OC1=C(O)C=C(CCOC(C[C@H](C(C(OC)=O)=CO[C@H]/2O)C2=C/C)=O)C=C1
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	0.9 μM(hIAPP)
Inhibition	At a fixed concentration of 10 μM, OleA was found to inhibit aggregation of 15 μM hIAPP by 82.25 ± 4%
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	HIAPP
Effects	(1) Cell viability recovery was about 15% ±1% in the presence of hIAPP-OleA,
Research Models	INS-1E cell
Main Source	Olive oil
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)	-2.077
LogD(Computed by ADMETlab 2.0)	1.56

ADMET properties

logP(Computed by ADMETlab 2.0)	1.54
TPSA(Computed by SwissADME)	122.52 Ų
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	8

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 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)	0.56