Basic information about inhibitors

IPAD-DB ID	C01050
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	C/C=C1[C@@H](C(C(OC)=O)=CO[C@H]\1O)CC(OCCC2=CC(O)=C(O)C=C2)=O
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	OleA Alleviates S100A9 Induced Cytotoxicity
ROS(reactive oxygen species)	OleA Mitigates the Perturbations in Reactive Oxidative Species (ROS)
Metal Chelating	Ca2+
BBB(blood-brain barrier)	-
Target Protein	S100A9 Amyloid
Effects	(1) OleA prevents S100A9 amyloid oligomerization, (2)OleA disintegrates already preformed fibrils of S100A9, converting them into nonfibrillar and nontoxic aggregates, (3)OleA targets S100A9 amyloids already at the membranes significantly reducing the amyloid accumulation in GM1 ganglioside containing membrane rafts, (4)OleA increases overall cell viability when neuroblastoma cells are subjected to the amyloid load and alleviates amyloid-induced intracellular rise of reactive oxidative species and free Ca2+,
Research Models	SH-SY5Y cells, molecular dynamic simulation
Main Source	From olive oil
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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