Basic information about inhibitors

IPAD-DB ID	C00894
Name	Scutellarin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 1 8 O 1 2
Molecular Weight	462.4g/mol
IUPAC Name	(2S, 3S, 4S, 5R, 6S)-6-[5, 6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3, 4, 5-trihydroxyoxane-2-carboxylic acid
InChI	(InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6, 16-19, 21-22, 24-28H, (H, 29, 30)/t16-, 17-, 18+, 19-, 21+/m0/s1 , 3S, 4S, 5R, 6S)-6-[5, 6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3, 4, 5-trihydroxyoxane-2-carboxylic acid
InChIKey	DJSISFGPUUYILV-ZFORQUDYSA-N
Canonical SMILES	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
PubChem CID	185617
DrugBank Accession Number	-
CAS Registry Number	27740-01-8

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	It up-regulated low toxic amyloid plaques and down-regulated highly toxic soluble Aβ42 and Aβ40 levels in cortex.
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) DZSM capsules protected against cognitive defects of AD through scutellarin-mediated acceleration of Aβ aggregation into fibrils or protofibrils and reduction of soluble Aβ oligomers,
Research Models	In vitro, APP/PS1 mice, Molecular docking
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	462.36
Hac(Computed by SwissADME)	33
Volume(Computed by ADMETlab 2.0)	419.301
Density(Computed by ADMETlab 2.0)	1.102
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)	25
Flexibility(Computed by ADMETlab 2.0)	0.16
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-3.77
LogD(Computed by ADMETlab 2.0)	0.314

ADMET properties

logP(Computed by ADMETlab 2.0)	0.47
TPSA(Computed by SwissADME)	207.35
Hbond Acceptor(Computed by SwissADME)	12
Hbond Donor(Computed by SwissADME)	7
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)	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)	-8.59

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.11