Basic information about inhibitors

IPAD-DB ID	C00896
Name	Ginsenoside Rg3
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 2 H 7 2 O 1 3
Molecular Weight	785.0g/mol
IUPAC Name	(2S, 3R, 4S, 5S, 6R)-2-[(2R, 3R, 4S, 5S, 6R)-4, 5-dihydroxy-2-[[(3S, 5R, 8R, 9R, 10R, 12R, 13R, 14R, 17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4, 4, 8, 10, 14-pentamethyl-2, 3, 5, 6, 7, 9, 11, 12, 13, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8, 51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3, 4)26(39)12-17-40(27, 41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10, 22-37, 43-51H, 9, 11-20H2, 1-8H3/t22-, 23+, 24+, 25+, 26-, 27+, 28-, 29-, 30+, 31+, 32-, 33-, 34+, 35+, 36-, 37-, 39-, 40+, 41+, 42-/m0/s1
InChIKey	RWXIFXNRCLMQCD-JBVRGBGGSA-N
Canonical SMILES	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C
PubChem CID	9918693
DrugBank Accession Number	-
CAS Registry Number	14197-60-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	19.65±6.05%（Aβ40）, 23.61±6.74%（Aβ42）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Significantly reduce Aβ40 and Aβ42 in culture medium of SweAPP-SK cells, enhance NEP activity by promoting neprilysin gene expression
Research Models	In SK-N-SH cells
Main Source	Ginseng
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	785.01
Hac(Computed by SwissADME)	55
Volume(Computed by ADMETlab 2.0)	795.286
Density(Computed by ADMETlab 2.0)	0.986
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	13
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	33
Flexibility(Computed by ADMETlab 2.0)	0.303
Stero Centers(Computed by ADMETlab 2.0)	20
LogS(Computed by ADMETlab 2.0)	-3.429
LogD(Computed by ADMETlab 2.0)	3.094

ADMET properties

logP(Computed by ADMETlab 2.0)	3.116
TPSA(Computed by SwissADME)	218.99
Hbond Acceptor(Computed by SwissADME)	13
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)	-8.24

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)	4
Bioavailability Score(Computed by SwissADME)	0.17