Basic information about inhibitors

IPAD-DB ID	C00133
Name	Albanol B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 4 H 2 2 O 8
Molecular Weight	558.5g/mol
IUPAC Name	1-(2, 4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2, 20-dioxapentacyclo[11.7.1.03, 8.09, 21.014, 19]henicosa-3(8), 4, 6, 9(21), 10, 12, 14, 16, 18-nonaene-5, 15-diol
InChI	InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15, 35-39H, 1H3
InChIKey	SMHBZVSVLIBGGO-UHFFFAOYSA-N
Canonical SMILES	CC1=CC2=C3C(=C1)C4=C(C=C(C=C4OC3(OC5=C2C=CC(=C5)O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O)O
PubChem CID	480819
DrugBank Accession Number	-
CAS Registry Number	87084-99-9

Biological activity data

Ki	-
EC50	4.84 μM(AChE), 1.35 μM(BChE), 0.38 μM(BACE1)
IC50	2.47 ± 0.06 μg/mL(AChE), 1.39 ± 0.06 μg/mL(BChE), 0.51 ± 0.22 μg/mL(BACE1)
Inhibition	-
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 the root bark of Morus alba L.
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	558.53
Hac(Computed by SwissADME)	42
Volume(Computed by ADMETlab 2.0)	556.307
Density(Computed by ADMETlab 2.0)	1.003
nRing(Computed by ADMETlab 2.0)	8
MaxRing(Computed by ADMETlab 2.0)	20
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	41
Flexibility(Computed by ADMETlab 2.0)	0.049
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.965
LogD(Computed by ADMETlab 2.0)	2.791

ADMET properties

logP(Computed by ADMETlab 2.0)	7.26
TPSA(Computed by SwissADME)	132.75 Ų
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	2

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)	-4.93 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MW>500
Ghose(Computed by SwissADME)	No, 3 violations: MW>480, WLOGP>5.6, MR>130
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	No, 2 violations: WLOGP>5.88, TPSA>131.6
Muegge(Computed by SwissADME)	No, 2 violations: XLOGP3>5, #rings>7
Bioavailability Score(Computed by SwissADME)	0.55