Basic information about inhibitors

IPAD-DB ID	C00617
Name	Pseudoginsenoside-F11
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	2-[2-[[(8R, 10R, 14R)-3, 12-dihydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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-6-yl]oxy]-4, 5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3, 4, 5-triol
InChI	InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2, 3)34(22)39)16-21(44)27-20(10-14-40(27, 41)7)42(9)15-12-26(56-42)38(4, 5)51/h19-36, 43-51H, 10-18H2, 1-9H3/t19?, 20?, 21?, 22?, 23?, 24?, 25?, 26?, 27?, 28?, 29?, 30?, 31?, 32?, 33?, 34?, 35?, 36?, 39-, 40-, 41-, 42+/m1/s1
InChIKey	JBGYSAVRIDZNKA-JSCHQAEYSA-N
Canonical SMILES	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O
PubChem CID	73755546
DrugBank Accession Number	-
CAS Registry Number	69884-00-0

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Ameliorate cognitive impairment and synaptic dysfunction in SAMP8 mice, reduce the Aβ deposition in SAMP8 mice, inhibit amyloidogenic processing of APP in SAMP8 mice, attenuate tau hyperphosphorylation in SAMP8 mice, enhance the decreased activity of PP2A in SAMP8 mice
Research Models	In SAMP8 mice
Main Source	Panax quinquefolium L.
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	801.01
Hac(Computed by SwissADME)	56
Volume(Computed by ADMETlab 2.0)	798.156
Density(Computed by ADMETlab 2.0)	1.003
nRing(Computed by ADMETlab 2.0)	7
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)	37
Flexibility(Computed by ADMETlab 2.0)	0.189
Stero Centers(Computed by ADMETlab 2.0)	22
LogS(Computed by ADMETlab 2.0)	-3.13
LogD(Computed by ADMETlab 2.0)	2.156

ADMET properties

logP(Computed by ADMETlab 2.0)	2.219
TPSA(Computed by SwissADME)	228.22
Hbond Acceptor(Computed by SwissADME)	14
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)	-9.86

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