Basic information about inhibitors

IPAD-DB ID	C00553
Name	Ginsenoside compound K
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 6 H 6 2 O 8
Molecular Weight	622.9 g/mol
IUPAC Name	(2S, 3R, 4S, 5S, 6R)-2-[(2S)-2-[(3S, 5R, 8R, 9R, 10R, 12R, 13R, 14R, 17S)-3, 12-dihydroxy-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]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8, 44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3, 4)24(33)12-17-34(25, 35)6/h10, 21-31, 37-42H, 9, 11-19H2, 1-8H3/t21-, 22+, 23+, 24-, 25+, 26-, 27-, 28+, 29-, 30+, 31-, 33-, 34+, 35+, 36-/m0/s1
InChIKey	FVIZARNDLVOMSU-IRFFNABBSA-N
Canonical SMILES	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C
PubChem CID	9852086
DrugBank Accession Number	-
CAS Registry Number	39262-14-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Improve cell morphology alterations induced by Aβ, attenuate apoptosis induced by Aβ in HT22 cells, increase ATP content in HT22 cells exposed to Aβ
Research Models	In HT22 cells
Main Source	Main metabolite of protopanaxadiol-type ginsenosides
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	622.87
Hac(Computed by SwissADME)	44
Volume(Computed by ADMETlab 2.0)	656.115
Density(Computed by ADMETlab 2.0)	0.949
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	8
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)	15
LogS(Computed by ADMETlab 2.0)	-3.399
LogD(Computed by ADMETlab 2.0)	4.116

ADMET properties

logP(Computed by ADMETlab 2.0)	4.197
TPSA(Computed by SwissADME)	139.84
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	6
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)	-6.12

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.17