Basic information about inhibitors

IPAD-DB ID	C00924
Name	ARE
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 1 H 5 3 N O 2 3
Molecular Weight	807.7 g/mol
IUPAC Name	(2R, 3R, 4S, 5S, 6R)-2-[(2R, 3S, 4R, 5R, 6S)-6-[(1R, 4S, 5S, 6R)-4-[[(2R, 3S, 4S, 5R, 6R)-4, 5-dihydroxy-2-methyl-6-[(2R, 3S, 4R, 5R, 6S)-4, 5, 6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]amino]-5, 6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4, 5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2, 7, 9-48H, 3-6H2, 1H3/t7-, 9+, 10-, 11-, 12-, 13-, 14+, 15-, 16+, 17+, 18-, 19-, 20-, 21-, 22-, 23-, 24-, 25-, 26-, 27-, 28+, 29-, 30-, 31-/m1/s1
InChIKey	JUCZMZWYUIRMPL-NPPSNIQKSA-N
Canonical SMILES	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3C=C(C(C(C3O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)CO
PubChem CID	4369394
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Counteract Aβ42 aggregation and inhibit its polymerization, reduce Aβ42 cytotoxicity on SH-SY5Y neuroblastoma cells
Research Models	In SH-SY5Y cells, in vitro
Main Source	Allium roseum
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	807.75
Hac(Computed by SwissADME)	55
Volume(Computed by ADMETlab 2.0)	712.485
Density(Computed by ADMETlab 2.0)	1.133
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	24
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	30
Flexibility(Computed by ADMETlab 2.0)	0.4
Stero Centers(Computed by ADMETlab 2.0)	24
LogS(Computed by ADMETlab 2.0)	0.749
LogD(Computed by ADMETlab 2.0)	-3.051

ADMET properties

logP(Computed by ADMETlab 2.0)	-5.152
TPSA(Computed by SwissADME)	400.32
Hbond Acceptor(Computed by SwissADME)	24
Hbond Donor(Computed by SwissADME)	17
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)	-18.81

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	5
Bioavailability Score(Computed by SwissADME)	0.17