Basic information about inhibitors

IPAD-DB ID	C00244
Name	Vanilloloside
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 4 H 2 0 O 8
Molecular Weight	316.3g/mol
IUPAC Name	(2R, 3S, 4S, 5R, 6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3, 4, 5-triol
InChI	InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4, 10-19H, 5-6H2, 1H3/t10-, 11-, 12+, 13-, 14-/m1/s1
InChIKey	SIMPNXWTAVEOTO-RKQHYHRCSA-N
Canonical SMILES	COC1=C(C=CC(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
PubChem CID	44577222
DrugBank Accession Number	-
CAS Registry Number	74950-96-2

Biological activity data

Ki	-
EC50	-
IC50	4.55±0.72 μM(AChE), 205.78±0.79 μM(BChE)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In Vitro
Main Source	From the n-BuOH fraction of Nelumbo nucifera stamens
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	316.3
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	296
Density(Computed by ADMETlab 2.0)	1.068
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0.417
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-1.119
LogD(Computed by ADMETlab 2.0)	-0.135

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.63
TPSA(Computed by SwissADME)	128.84 Ų
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	5

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)	-9.60 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 1 violation: WLOGP<-0.4
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55