Basic information about inhibitors

IPAD-DB ID	C00698
Name	Ginsenoside Re
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 8 H 8 2 O 1 8
Molecular Weight	947.2 g/mol
IUPAC Name	(2S, 3R, 4R, 5R, 6S)-2-[(2R, 3R, 4S, 5S, 6R)-2-[[(3S, 5R, 6S, 8R, 9R, 10R, 12R, 13R, 14R, 17S)-3, 12-dihydroxy-4, 4, 8, 10, 14-pentamethyl-17-[(2S)-6-methyl-2-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2, 3, 5, 6, 7, 9, 11, 12, 13, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4, 5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3, 4, 5-triol
InChI	InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9, 66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4, 5)40(45)25(18-47(28, 46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11, 22-43, 49-60H, 10, 12-20H2, 1-9H3/t22-, 23-, 24+, 25-, 26+, 27+, 28+, 29-, 30-, 31-, 32+, 33+, 34+, 35-, 36-, 37+, 38+, 39+, 40-, 41-, 42-, 43+, 45+, 46+, 47+, 48-/m0/s1
InChIKey	PWAOOJDMFUQOKB-WCZZMFLVSA-N
Canonical SMILES	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O
PubChem CID	441921
DrugBank Accession Number	DB14815
CAS Registry Number	52286-59-6

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Attenuate Aβ1-40 and Aβ1-42 secretion from the N2a/APP695 cells, reduce Aβ production through the amyloidogenic pathways, significantly decrease the BACE-1 protein level, promote PPARγ protein and mRNA expression in the N2a/APP695 cells
Research Models	In N2a/APP695 cell
Main Source	Ginseng
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	947.15
Hac(Computed by SwissADME)	66
Volume(Computed by ADMETlab 2.0)	934.456
Density(Computed by ADMETlab 2.0)	1.013
nRing(Computed by ADMETlab 2.0)	7
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	18
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	39
Flexibility(Computed by ADMETlab 2.0)	0.308
Stero Centers(Computed by ADMETlab 2.0)	26
LogS(Computed by ADMETlab 2.0)	-2.874
LogD(Computed by ADMETlab 2.0)	2.088

ADMET properties

logP(Computed by ADMETlab 2.0)	1.448
TPSA(Computed by SwissADME)	298.14
Hbond Acceptor(Computed by SwissADME)	18
Hbond Donor(Computed by SwissADME)	12
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)	-10.96

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	4
Bioavailability Score(Computed by SwissADME)	0.17