Basic information about inhibitors

IPAD-DB ID	C00716
Name	Ginsenosides
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 0 H 5 2 O 2
Molecular Weight	444.7g/mol
IUPAC Name	(3S, 5R, 8R, 9R, 10R, 14R, 17S)-17-(2-hydroxy-6-methylhept-5-en-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-3-ol
InChI	InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8, 32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3, 4)23(27)14-19-29(24, 28)7/h10, 21-25, 31-32H, 9, 11-19H2, 1-8H3/t21?, 22-, 23-, 24+, 25-, 27-, 28+, 29+, 30?/m0/s1
InChIKey	NLHQJXWYMZLQJY-SWIZOJJJSA-N
Canonical SMILES	CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)O)C
PubChem CID	3086007
DrugBank Accession Number	-
CAS Registry Number	74749-74-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) A significant increase in the levels of catalase (CAT), superoxide dismutase (SOD), choline acetyltransferase (ChAT) and glutathione peroxidase (GSH-Px) was observed in the combined treatment group, (2)the apoptosis rate, Bax, nuclear factor kappa-B p65 (NF-κBp65), cleaved caspase-3 and cleaved caspase-9 expression levels were obviously decreased, (3)the Bcl-2 expression levels were significantly increased in the hippocampi of mice treated with fibrauretine and ginsenosides,
Research Models	AD mice
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	444.73
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	508.154
Density(Computed by ADMETlab 2.0)	0.875
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.19
Stero Centers(Computed by ADMETlab 2.0)	9
LogS(Computed by ADMETlab 2.0)	-4.775
LogD(Computed by ADMETlab 2.0)	5.22

ADMET properties

logP(Computed by ADMETlab 2.0)	7.53
TPSA(Computed by SwissADME)	40.46 Ų
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
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)	-2.95 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MLOGP>4.15
Ghose(Computed by SwissADME)	No, 3 violations: WLOGP>5.6, MR>130, #atoms>70
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	No, 1 violation: WLOGP>5.88
Muegge(Computed by SwissADME)	No, 1 violation: XLOGP3>5
Bioavailability Score(Computed by SwissADME)	0.55