Basic information about inhibitors

IPAD-DB ID	C00434
Name	Stigmasterol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 9 H 4 8 O
Molecular Weight	412.7g/mol
IUPAC Name	(3S, 8S, 9S, 10R, 13R, 14S, 17R)-17-[(E, 2R, 5S)-5-ethyl-6-methylhept-3-en-2-yl]-10, 13-dimethyl-2, 3, 4, 7, 8, 9, 11, 12, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22, 5)27(24)15-17-29(25, 26)6/h8-10, 19-21, 23-27, 30H, 7, 11-18H2, 1-6H3/b9-8+/t20-, 21-, 23+, 24+, 25-, 26+, 27+, 28+, 29-/m1/s1
InChIKey	HCXVJBMSMIARIN-PHZDYDNGSA-N
Canonical SMILES	CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
PubChem CID	5280794
DrugBank Accession Number	-
CAS Registry Number	83-48-7

Biological activity data

Ki	-
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, molecular dynamics (MD) simulations
Main Source	From Morus macroura leaf
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	412.69
Hac(Computed by SwissADME)	30
Volume(Computed by ADMETlab 2.0)	479.432
Density(Computed by ADMETlab 2.0)	0.86
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.238
Stero Centers(Computed by ADMETlab 2.0)	9
LogS(Computed by ADMETlab 2.0)	-6.978
LogD(Computed by ADMETlab 2.0)	6.262

ADMET properties

logP(Computed by ADMETlab 2.0)	7.436
TPSA(Computed by SwissADME)	20.23
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-2.74

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55