Basic information about inhibitors

IPAD-DB ID	C00056
Name	Artolakoochol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 1 H 8 O 5
Molecular Weight	220.18 g/mol
IUPAC Name	7-(6-hydroxybenzofuran-2-yl)-2-methyl-8-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2H-chromen-5-ol
InChI	InChI=1S/C29H32O4/c1-18(2)7-6-13-29(5)14-12-23-25(31)17-24(22(28(23)33-29)11-8-19(3)4)27-15-20-9-10-21(30)16-26(20)32-27/h7-10, 12, 14-17, 30-31H, 6, 11, 13H2, 1-5H3
InChIKey	KVQIUXZAWIOQHC-UHFFFAOYSA-N
Canonical SMILES	CC(C=C1)(CC/C=C(C)\C)OC2=C1C(O)=CC(C3=CC4=C([H])C=C(O)C=C4O3)=C2C/C=C(C)\C
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	0.87 ± 0.23 μM(AChE), 14.93 ± 0.0001 μM(BChE)
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 Artocarpus lakoocha
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	444.56
Hac(Computed by SwissADME)	33
Volume(Computed by ADMETlab 2.0)	484.711
Density(Computed by ADMETlab 2.0)	0.916
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.261
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.055
LogD(Computed by ADMETlab 2.0)	5.28

ADMET properties

logP(Computed by ADMETlab 2.0)	7.93
TPSA(Computed by SwissADME)	62.83 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	6

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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-3.28 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MLOGP>4.15
Ghose(Computed by SwissADME)	No, 2 violations: WLOGP>5.6, MR>130
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