Basic information about inhibitors

IPAD-DB ID	C00552
Name	Ginsenoside Rg1
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 2 H 7 2 O 1 4
Molecular Weight	801.0 g/mol
IUPAC Name	(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]-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8, 56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3, 4)35(39)23(17-41(26, 40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10, 21-37, 43-52H, 9, 11-19H2, 1-8H3/t21-, 22+, 23-, 24+, 25+, 26+, 27-, 28-, 29+, 30+, 31-, 32-, 33+, 34+, 35-, 36+, 37-, 39+, 40+, 41+, 42-/m0/s1
InChIKey	YURJSTAIMNSZAE-HHNZYBFYSA-N
Canonical SMILES	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C
PubChem CID	441923
DrugBank Accession Number	-
CAS Registry Number	22427-39-0

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	NFTs and Aβ plaques are decreased in Rg1‑treated AD rats, inhibit cell apoptosis in AD rats, inhibit apoptosis by blocking ER stress, IRE‑1 UPR pathway is involved in the inhibition of Rg1‑mediated apoptosis
Research Models	In APP/PS1 mice
Main Source	Ginseng
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	801.01
Hac(Computed by SwissADME)	56
Volume(Computed by ADMETlab 2.0)	804.076
Density(Computed by ADMETlab 2.0)	0.996
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	14
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)	21
LogS(Computed by ADMETlab 2.0)	-3.168
LogD(Computed by ADMETlab 2.0)	2.523

ADMET properties

logP(Computed by ADMETlab 2.0)	2.221
TPSA(Computed by SwissADME)	239.22
Hbond Acceptor(Computed by SwissADME)	14
Hbond Donor(Computed by SwissADME)	10
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)	-9.29

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