Basic information about inhibitors

IPAD-DB ID	C00280
Name	Epi-Radicinol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 2 H 1 4 O 5
Molecular Weight	238.24 g/mol
IUPAC Name	(2S, 3R, 4R)-3, 4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3, 4-dihydro-2H-pyrano[3, 2-c]pyran-5-one
InChI	InChI=1S/C12H14O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6, 10-11, 13-14H, 1-2H3/b4-3+/t6-, 10-, 11+/m0/s1
InChIKey	RMDHRYWEFJLSJF-DUKVTVORSA-N
Canonical SMILES	CC=CC1=CC2=C(C(C(C(O2)C)O)O)C(=O)O1
PubChem CID	100992280
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	6.86±0.67 μM（eeAChE）, 74±1 μM（Aβ1-40 aggregation）
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	Inhibit AChE aggregation in the low micromolar range
Research Models	In Vitro
Main Source	Fungi of the Alternaria genera
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	238.24
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	232.401
Density(Computed by ADMETlab 2.0)	1.024
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)	13
Flexibility(Computed by ADMETlab 2.0)	0.077
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-2.002
LogD(Computed by ADMETlab 2.0)	1.068

ADMET properties

logP(Computed by ADMETlab 2.0)	0.817
TPSA(Computed by SwissADME)	79.9
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	2
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)	-7.58

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