Basic information about inhibitors

IPAD-DB ID	C00355
Name	Toralactone gentiobioside
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 7 H 3 2 O 1 5
Molecular Weight	596.5 g/mol
IUPAC Name	10-hydroxy-7-methoxy-3-methyl-9-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-[[(2R, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one
InChI	InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6, 14-15, 18-19, 21-24, 26-35H, 7-8H2, 1-2H3/t14-, 15-, 18-, 19-, 21+, 22+, 23-, 24-, 26-, 27-/m1/s1
InChIKey	GBGJNKYTLIUCMX-YUMVGKRXSA-N
Canonical SMILES	CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC
PubChem CID	5317701
DrugBank Accession Number	-
CAS Registry Number	119170-52-4

Biological activity data

Ki	-
EC50	-
IC50	91.3±0.10 µg/mL(AChE), 117±0.93 µg/mL(BChE), 69.0±1.05 µg/mL(BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	From Cassia obtusifolia
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	596.53
Hac(Computed by SwissADME)	42
Volume(Computed by ADMETlab 2.0)	546.164
Density(Computed by ADMETlab 2.0)	1.092
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	15
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.241
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-2.45
LogD(Computed by ADMETlab 2.0)	0.364

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.721
TPSA(Computed by SwissADME)	238.2
Hbond Acceptor(Computed by SwissADME)	15
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)	-10.36

Druglikeness

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