Basic information about inhibitors

IPAD-DB ID	C00235
Name	Kuwanon G
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 0 H 3 6 O 1 1
Molecular Weight	692.7g/mol
IUPAC Name	8-[(1S, 5R, 6S)-6-(2, 4-dihydroxybenzoyl)-5-(2, 4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2, 4-dihydroxyphenyl)-5, 7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
InChI	InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7, 9-11, 13-17, 27-28, 34, 41-48H, 8, 12H2, 1-3H3/t27-, 28-, 34-/m0/s1
InChIKey	APPXYONGBIXGRO-AIQWNVMPSA-N
Canonical SMILES	CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O
PubChem CID	5281667
DrugBank Accession Number	-
CAS Registry Number	75629-19-5

Biological activity data

Ki	-
EC50	28.7 μM(AChE), 11.9 μM(BChE), 1.4 μM(BACE1)
IC50	37.07 ± 0.35μg/mL(AChE), 15.33 ± 0.30 μg/mL(BChE), 1.01 ± 0.04 μg/mL((BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	From the root bark of Morus alba L.
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	692.71
Hac(Computed by SwissADME)	51
Volume(Computed by ADMETlab 2.0)	700.93
Density(Computed by ADMETlab 2.0)	0.988
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	38
Flexibility(Computed by ADMETlab 2.0)	0.184
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-3.358
LogD(Computed by ADMETlab 2.0)	3.273

ADMET properties

logP(Computed by ADMETlab 2.0)	7.33
TPSA(Computed by SwissADME)	209.12 Ų
Hbond Acceptor(Computed by SwissADME)	11
Hbond Donor(Computed by SwissADME)	8
Rotatable Bonds(Computed by SwissADME)	7

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)	-5.34 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 3 violations: MW>500, NorO>10, NHorOH>5
Ghose(Computed by SwissADME)	No, 4 violations: MW>480, WLOGP>5.6, MR>130, #atoms>70
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 2 violations: WLOGP>5.88, TPSA>131.6
Muegge(Computed by SwissADME)	No, 5 violations: MW>600, XLOGP3>5, TPSA>150, H-acc>10, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17