Basic information about inhibitors

IPAD-DB ID	C00313
Name	Radicinin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 2 H 1 2 O 5
Molecular Weight	236.22g/mol
IUPAC Name	(2S, 3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2, 3-dihydropyrano[3, 2-c]pyran-4, 5-dione
InChI	InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6, 10, 13H, 1-2H3/b4-3+/t6-, 10-/m0/s1
InChIKey	SDKXGAICTNHFCN-DCJAWTJCSA-N
Canonical SMILES	CC=CC1=CC2=C(C(=O)C(C(O2)C)O)C(=O)O1
PubChem CID	5381458
DrugBank Accession Number	-
CAS Registry Number	10088-95-6

Biological activity data

Ki	-
EC50	-
IC50	8.96±0.97 μM（eeAChE）, 44±3 μM（Aβ1-40 aggregation, 100μM）
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	Inhibit AChE
Research Models	In Vitro
Main Source	Alternaria radicina
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	236.22
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	229.764
Density(Computed by ADMETlab 2.0)	1.027
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	14
Flexibility(Computed by ADMETlab 2.0)	0.071
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-2.221
LogD(Computed by ADMETlab 2.0)	0.626

ADMET properties

logP(Computed by ADMETlab 2.0)	0.93
TPSA(Computed by SwissADME)	76.74
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)

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)	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)	-6.99

Druglikeness

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