Basic information about inhibitors

IPAD-DB ID	C00554
Name	Ginsenoside Rd
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, 4S, 5S, 6R)-2-[(2R, 3R, 4S, 5S, 6R)-4, 5-dihydroxy-6-(hydroxymethyl)-2-[[(3S, 5R, 8R, 9R, 10R, 12R, 13R, 14R, 17S)-12-hydroxy-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-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8, 66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3, 4)28(45)12-17-46(29, 47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10, 23-43, 49-60H, 9, 11-21H2, 1-8H3/t23-, 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	RLDVZILFNVRJTL-IWFVLDDISA-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)OC7C(C(C(C(O7)CO)O)O)O)C
PubChem CID	11679800
DrugBank Accession Number	-
CAS Registry Number	52705-93-8

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Ameliorate learning and memory ability in Tg mice, inhibit inflammatory reaction in Tg mice brain
Research Models	In APP Tg mice
Main Source	Pana notoginseng
Ref. Link

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)	0.333
Stero Centers(Computed by ADMETlab 2.0)	25
LogS(Computed by ADMETlab 2.0)	-2.821
LogD(Computed by ADMETlab 2.0)	2.235

ADMET properties

logP(Computed by ADMETlab 2.0)	1.689
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)	-10.36

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