Basic information about inhibitors

IPAD-DB ID	C00551
Name	Ginsenoside F1
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 6 H 6 2 O 9
Molecular Weight	638.9 g/mol
IUPAC Name	(2R, 3S, 4S, 5R, 6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S, 5R, 6S, 8R, 9R, 10R, 12R, 13R, 14R, 17S)-3, 6, 12-trihydroxy-4, 4, 8, 10, 14-pentamethyl-2, 3, 5, 6, 7, 9, 11, 12, 13, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3, 4, 5-triol
InChI	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8, 45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3, 4)30(33)22(39)17-35(24, 34)7/h10, 20-31, 37-43H, 9, 11-18H2, 1-8H3/t20-, 21+, 22-, 23+, 24+, 25-, 26-, 27+, 28-, 29+, 30-, 31-, 33+, 34+, 35+, 36-/m0/s1
InChIKey	XNGXWSFSJIQMNC-FIYORUNESA-N
Canonical SMILES	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C
PubChem CID	9809542
DrugBank Accession Number	-
CAS Registry Number	53963-43-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Rescue memory impairment in APP/PS1 mice, reduce Aβ plaques in the cortex of AD mice, rescue the expression level of pCREB in the hippocampus and increases the expression level of BDNF in the cortex of APP/PS1 mice
Research Models	In APP/PS1 mice
Main Source	Ginseng
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	638.87
Hac(Computed by SwissADME)	45
Volume(Computed by ADMETlab 2.0)	664.905
Density(Computed by ADMETlab 2.0)	0.96
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	9
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	27
Flexibility(Computed by ADMETlab 2.0)	0.259
Stero Centers(Computed by ADMETlab 2.0)	16
LogS(Computed by ADMETlab 2.0)	-3.441
LogD(Computed by ADMETlab 2.0)	3.626

ADMET properties

logP(Computed by ADMETlab 2.0)	3.416
TPSA(Computed by SwissADME)	160.07
Hbond Acceptor(Computed by SwissADME)	9
Hbond Donor(Computed by SwissADME)	7
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)	-7.17

Druglikeness

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