Basic information about inhibitors

IPAD-DB ID	C00723
Name	Astragaloside IV
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 1 H 6 8 O 1 4
Molecular Weight	785.0 g/mol
IUPAC Name	(2R, 3R, 4S, 5S, 6R)-2-[[(1S, 3R, 6S, 8R, 9S, 11S, 12S, 14S, 15R, 16R)-14-hydroxy-15-[(2R, 5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7, 7, 12, 16-tetramethyl-6-[(2S, 3R, 4S, 5R)-3, 4, 5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01, 3.03, 8.012, 16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3, 4)50)19(43)15-38(37, 6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34, 42-50H, 8-18H2, 1-7H3/t19-, 20+, 21-, 22+, 23-, 24-, 25-, 26-, 27+, 28-, 29+, 30+, 31-, 32-, 33-, 34+, 37+, 38-, 39+, 40-, 41+/m0/s1
InChIKey	QMNWISYXSJWHRY-YLNUDOOFSA-N
Canonical SMILES	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C
PubChem CID	13943297
DrugBank Accession Number	-
CAS Registry Number	84687-43-4

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Prevent Aβ1-42-induced neuronal cell death in SK-N-SH cells, attenuate Aβ1-42 induced mitochondrial dysfunction, inhibit Aβ1-42-induced apoptosis in SK-N-SH cells, reduce Aβ1-42-induced ROS generation in SK-N-SH cells
Research Models	In SK-N-SH cells
Main Source	Astragalus membranaceus
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	784.97
Hac(Computed by SwissADME)	55
Volume(Computed by ADMETlab 2.0)	772.303
Density(Computed by ADMETlab 2.0)	1.016
nRing(Computed by ADMETlab 2.0)	8
MaxRing(Computed by ADMETlab 2.0)	18
nHet(Computed by ADMETlab 2.0)	14
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	39
Flexibility(Computed by ADMETlab 2.0)	0.179
Stero Centers(Computed by ADMETlab 2.0)	21
LogS(Computed by ADMETlab 2.0)	-2.538
LogD(Computed by ADMETlab 2.0)	1.683

ADMET properties

logP(Computed by ADMETlab 2.0)	1.23
TPSA(Computed by SwissADME)	228.22
Hbond Acceptor(Computed by SwissADME)	14
Hbond Donor(Computed by SwissADME)	9
Rotatable Bonds(Computed by SwissADME)

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)	-10.19

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	5
Bioavailability Score(Computed by SwissADME)	0.17