Basic information about inhibitors

IPAD-DB ID	C00386
Name	3-Epimacronine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 1 9 N O 5
Molecular Weight	329.3g/mol
IUPAC Name	(1S, 13R, 16S, 18S)-18-methoxy-15-methyl-5, 7, 12-trioxa-15-azapentacyclo[11.7.0.01, 16.02, 10.04, 8]icosa-2, 4(8), 9, 19-tetraen-11-one
InChI	InChI=1S/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4, 6-7, 10, 15-16H, 5, 8-9H2, 1-2H3/t10-, 15+, 16+, 18+/m1/s1
InChIKey	YEISBJOTHHFANE-NJVUAGGXSA-N
Canonical SMILES	CN1CC2C3(C1CC(C=C3)OC)C4=CC5=C(C=C4C(=O)O2)OCO5
PubChem CID	375117
DrugBank Accession Number	-
CAS Registry Number	654241

Biological activity data

Ki	active-site 1DX6: 137.17 nM, active-site 1EVE: 62.81 nM,
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	From Zephyranthes carinata
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	329.35
Hac(Computed by SwissADME)	24
Volume(Computed by ADMETlab 2.0)	318.867
Density(Computed by ADMETlab 2.0)	1.032
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	20
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	25
Flexibility(Computed by ADMETlab 2.0)	0.04
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-2.512
LogD(Computed by ADMETlab 2.0)	1.274

ADMET properties

logP(Computed by ADMETlab 2.0)	1.48
TPSA(Computed by SwissADME)	57.23 Ų
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	1

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.88 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55