Basic information about inhibitors

IPAD-DB ID	C00919
Name	Bacoside-A
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 1 H 6 8 O 1 3
Molecular Weight	769.0 g/mol
IUPAC Name	(5R, 8R, 9S, 10S, 13R, 14R, 17S)-3-[(2R, 3R, 4R, 5S, 6R)-3, 4-dihydroxy-6-(hydroxymethyl)-5-[(2S, 3R, 4S, 5S)-3, 4, 5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4, 4, 8, 14-tetramethyl-1, 2, 3, 5, 6, 7, 9, 11, 12, 13, 15, 17-dodecahydrocyclopenta[a]phenanthren-16-one
InChI	InChI=1S/C41H68O13/c1-21(2)9-8-14-40(7, 50)29-22-10-11-27-38(5, 39(22, 6)17-23(29)44)15-12-26-37(3, 4)28(13-16-41(26, 27)20-43)53-36-33(49)31(47)34(25(18-42)52-36)54-35-32(48)30(46)24(45)19-51-35/h9, 22, 24-36, 42-43, 45-50H, 8, 10-20H2, 1-7H3/t22-, 24+, 25-, 26+, 27+, 28?, 29-, 30+, 31-, 32-, 33-, 34-, 35+, 36+, 38-, 39-, 40+, 41-/m1/s1
InChIKey	LKCTWIIDXXXXAR-CYGHALRTSA-N
Canonical SMILES	CC(=CCCC(C)(C1C2CCC3C(C2(CC1=O)C)(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(CO6)O)O)O)O)O)CO)C)O)C
PubChem CID	92043183
DrugBank Accession Number	-
CAS Registry Number	11028-00-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Exerted significant inhibitory effects upon cytotoxicity, fibrillation, and particularly membrane interactions of amyloid-beta (1-42)
Research Models	In SH-SY5Y cells
Main Source	Bacopa monniera plant
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	768.97
Hac(Computed by SwissADME)	54
Volume(Computed by ADMETlab 2.0)	775.353
Density(Computed by ADMETlab 2.0)	0.991
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	13
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	34
Flexibility(Computed by ADMETlab 2.0)	0.294
Stero Centers(Computed by ADMETlab 2.0)	18
LogS(Computed by ADMETlab 2.0)	-3.284
LogD(Computed by ADMETlab 2.0)	2.525

ADMET properties

logP(Computed by ADMETlab 2.0)	2.749
TPSA(Computed by SwissADME)	215.83
Hbond Acceptor(Computed by SwissADME)	13
Hbond Donor(Computed by SwissADME)	8
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)	-9.03

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