Basic information about inhibitors

IPAD-DB ID	C00820
Name	Isoquercitrin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 0 O 1 2
Molecular Weight	464.4g/mol
IUPAC Name	2-(3, 4-dihydroxyphenyl)-5, 7-dihydroxy-3-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
InChI	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5, 13, 15, 17-18, 21-27, 29-30H, 6H2/t13-, 15-, 17+, 18-, 21+/m1/s1
InChIKey	OVSQVDMCBVZWGM-QSOFNFLRSA-N
Canonical SMILES	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
PubChem CID	5280804
DrugBank Accession Number	-
CAS Registry Number	482-35-9, 9000-01-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ25-35
Effects	Inhibit β-secretase, γ-secretase and prevent Aβ25-35 aggregation, non-toxic to APPswe and HT22 cells
Research Models	In MC65, HT22 and APPswe cells, in vitro
Main Source	Sand kernels, mulberry leaves, rob hemp
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	464.38
Hac(Computed by SwissADME)	33
Volume(Computed by ADMETlab 2.0)	421.937
Density(Computed by ADMETlab 2.0)	1.1
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	12
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.167
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-3.871
LogD(Computed by ADMETlab 2.0)	0.544

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.17
TPSA(Computed by SwissADME)	210.51
Hbond Acceptor(Computed by SwissADME)	12
Hbond Donor(Computed by SwissADME)	8
Rotatable Bonds(Computed by SwissADME)	4

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)	-8.88

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.17