Basic information about inhibitors

IPAD-DB ID	C00283
Name	Lakoochin C(1)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	(E)-7-(3, 7-dimethylocta-2, 6-dien-1-yl)-2-(3-hydroxy-5-methoxy-2-(3-methylbut-2-en-1-yl)phenyl)benzofuran-6-ol
InChI	InChI=1S/C30H36O4/c1-19(2)8-7-9-21(5)11-14-25-27(31)15-12-22-16-29(34-30(22)25)26-17-23(33-6)18-28(32)24(26)13-10-20(3)4/h8, 10-12, 15-18, 31-32H, 7, 9, 13-14H2, 1-6H3/b21-11+
InChIKey	GTHVEULEJBVBSV-SRZZPIQSSA-N
Canonical SMILES	C/C(C)=C\CC/C(C)=C/CC1=C2C(C=C(C3=C(C/C=C(C)\C)C(O)=CC(OC)=C3)O2)=CC=C1O
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	61.86 ± 0.19 μM(AChE), 47.21 ± 0.007 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)	460.6
Hac(Computed by SwissADME)	34
Volume(Computed by ADMETlab 2.0)	510.563
Density(Computed by ADMETlab 2.0)	0.901
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.474
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.135
LogD(Computed by ADMETlab 2.0)	5.317

ADMET properties

logP(Computed by ADMETlab 2.0)	8.26
TPSA(Computed by SwissADME)	62.83 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	9

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)	-2.75 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