Basic information about inhibitors

IPAD-DB ID	C00113
Name	(-)-3-Demethylisolariciresinol (5)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 2 2 O 6
Molecular Weight	346.4 g/mol
IUPAC Name	(5S, 6R, 7R)-5-(4-hydroxy-3-methoxyphenyl)-6, 7-bis(hydroxymethyl)-5, 6, 7, 8-tetrahydronaphthalene-2, 3-diol
InChI	InChI=1S/C19H22O6/c1-25-18-6-10(2-3-15(18)22)19-13-7-17(24)16(23)5-11(13)4-12(8-20)14(19)9-21/h2-3, 5-7, 12, 14, 19-24H, 4, 8-9H2, 1H3/t12-, 14-, 19-/m0/s1
InChIKey	PGDXMXMJDYPCRB-PJFSTRORSA-N
Canonical SMILES	COC1=C(C=CC(=C1)C2C(C(CC3=CC(=C(C=C23)O)O)CO)CO)O
PubChem CID	46835903
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	193.7 ± 0.5 μM(BChE), 300.0 ± 2.0 μM(LOX)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	DPPH radicals : 125 μg/mL:25.69 ± 0.55%, 250 μg/mL:42.32 ± 1.45%, 500μg/mL: 63.29 ± 1.20%, 1000 μg/mL: 87.06 ± 0.21%
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	-
Research Models	In Vitro
Main Source	From Taxus baccata L.
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	346.37
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	348.433
Density(Computed by ADMETlab 2.0)	0.993
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	17
Flexibility(Computed by ADMETlab 2.0)	0.235
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-2.737
LogD(Computed by ADMETlab 2.0)	1.485

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	110.38 Ų
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-7.19 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