Basic information about inhibitors

IPAD-DB ID	C00192
Name	Notopterol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 2 O 5
Molecular Weight	354.4g/mol
IUPAC Name	4-[(2E)-5-hydroxy-3, 7-dimethylocta-2, 6-dienoxy]furo[3, 2-g]chromen-7-one
InChI	InChI=1S/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7, 9-10, 12, 15, 22H, 8, 11H2, 1-3H3/b14-6+
InChIKey	BKIACVAZUKISOR-MKMNVTDBSA-N
Canonical SMILES	CC(=CC(CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)O)C
PubChem CID	5320227
DrugBank Accession Number	-
CAS Registry Number	88206-46-6

Biological activity data

Ki	-
EC50	-
IC50	26.01 μM(BACE1), 1 μM(GSK3β )
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	(1) Notopterol could inhibit the production of Aβ, (2)Western blot results showed that Notopterol decreased the expression of ADAM17 and BACE1 in HEK APPswe293T cells, as well as the phosphorylation of tau in SH‐SY5Y cell exposed in Okadaic acid, (3)Notopterol significantly reduced the levels of Aβ40, Aβ42, and Aβ in hippocampus and cortex compared to that of transgenic mice, (4) the deposition of Aβ plaques was significantly decreased in the hippocampus of Notopterol‐treated APP/PS1 transgenic mice, as well as the phosphorylated tau in cortex, (5)Notopterol can regulate the protein expression of ADAM10‐BACE1‐ADAM7 and GSK3β‐tau signaling pathway in hippocampus,
Research Models	Molecular dynamics (MD) simulations, HEKAPPswe239T cell, SH-SY5Y cell, APP/PS1 mice
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	354.4
Hac(Computed by SwissADME)	26
Volume(Computed by ADMETlab 2.0)	368.962
Density(Computed by ADMETlab 2.0)	0.96
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	13
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.333
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.547
LogD(Computed by ADMETlab 2.0)	3.795

ADMET properties

logP(Computed by ADMETlab 2.0)	4.58
TPSA(Computed by SwissADME)	72.81 Ų
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.50 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