Basic information about inhibitors

IPAD-DB ID	C01379
Name	Cycloartenol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 0 H 5 0 O
Molecular Weight	426.7g/mol
IUPAC Name	(1S, 3R, 6S, 8R, 11S, 12S, 15R, 16R)-7, 7, 12, 16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01, 3.03, 8.012, 16]octadecan-6-ol
InChI	InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4, 5)25(31)14-16-29(23)19-30(24, 29)18-17-27(22, 28)6/h9, 21-25, 31H, 8, 10-19H2, 1-7H3/t21-, 22-, 23+, 24+, 25+, 27-, 28+, 29-, 30+/m1/s1
InChIKey	ONQRKEUAIJMULO-YBXTVTTCSA-N
Canonical SMILES	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
PubChem CID	92110
DrugBank Accession Number	-
CAS Registry Number	469-38-5

Biological activity data

Ki	-
EC50	-
IC50	11.89±1.91 μM(AChE), 13.93±1.65 μM(BChE)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In Vitro
Main Source	From the n-BuOH fraction of Nelumbo nucifera stamens
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	426.72
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	490.807
Density(Computed by ADMETlab 2.0)	0.869
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	18
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.174
Stero Centers(Computed by ADMETlab 2.0)	9
LogS(Computed by ADMETlab 2.0)	-6.261
LogD(Computed by ADMETlab 2.0)	5.632

ADMET properties

logP(Computed by ADMETlab 2.0)	8.17
TPSA(Computed by SwissADME)	20.23 Ų
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	4

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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-1.96 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MLOGP>4.15
Ghose(Computed by SwissADME)	No, 3 violations: WLOGP>5.6, MR>130, #atoms>70
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	No, 1 violation: WLOGP>5.88
Muegge(Computed by SwissADME)	No, 2 violations: XLOGP3>5, Heteroatoms<2
Bioavailability Score(Computed by SwissADME)	0.55