Basic information about inhibitors

IPAD-DB ID	C00063
Name	Pteryxin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 2 O 7
Molecular Weight	386.4g/mol
IUPAC Name	[(9R, 10R)-9-acetyloxy-8, 8-dimethyl-2-oxo-9, 10-dihydropyrano[2, 3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
InChI	InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4, 5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10, 18-19H, 1-5H3/b11-6-/t18-, 19-/m1/s1
InChIKey	LYUZYPKZQDYMEE-YRCPKEQFSA-N
Canonical SMILES	CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
PubChem CID	5281425
DrugBank Accession Number	-
CAS Registry Number	13161-75-6, 737005-97-9

Biological activity data

Ki	-
EC50	-
IC50	12.96 ± 0.70 μg/ml(BChE)
Inhibition	100 μg/ml: 9.30 ± 1.86%(AChE), 91.62 ± 1.53%(BChE),
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 Mutellina purpurea
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	386.4
Hac(Computed by SwissADME)	28
Volume(Computed by ADMETlab 2.0)	386.543
Density(Computed by ADMETlab 2.0)	0.999
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.559
LogD(Computed by ADMETlab 2.0)	2.654

ADMET properties

logP(Computed by ADMETlab 2.0)	3.45
TPSA(Computed by SwissADME)	92.04 Ų
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.42 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