Basic information about inhibitors

IPAD-DB ID	C01362
Name	Cycloartolakoochol (8)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	2-((6aS, 9S, 10aS)-6, 6, 9-trimethyl-2-(3-methylbut-2-en-1-yl)-6a, 7, 8, 9, 10, 10a-hexahydro-6H-1, 9-epoxybenzo[c]chromen-3-yl)benzofuran-6-ol
InChI	InChI=1S/C29H32O4/c1-16(2)6-9-19-20(24-12-17-7-8-18(30)13-23(17)31-24)14-25-26-21-15-29(5, 33-27(19)26)11-10-22(21)28(3, 4)32-25/h6-8, 12-14, 21-22, 30H, 9-11, 15H2, 1-5H3/t21-, 22+, 29-/m0/s1
InChIKey	MGQFZUKDGZUBJQ-KERYWQKISA-N
Canonical SMILES	OC1=CC=C(C=C(C2=C(C/C=C(C)\C)C(O[C@]3(C)C[C@@]4([H])[C@@H](CC3)C(C)(C)O5)=C4C5=C2)O6)C6=C1
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	1.56 ± 0.001 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)	472.871
Density(Computed by ADMETlab 2.0)	0.939
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	12
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.103
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-2.421
LogD(Computed by ADMETlab 2.0)	5.103

ADMET properties

logP(Computed by ADMETlab 2.0)	7.52
TPSA(Computed by SwissADME)	51.83 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	3

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)	-3.99 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