Basic information about inhibitors

IPAD-DB ID	C01176
Name	Wedelosin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	7, 9-dihydroxy-2-((5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanamido)-4-((3-phenylpropanoyl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-11b-methyl-8-methylenedodecahydro-6a, 9-methanocyclohepta[a]naphthalene-4, 4(1H)-dicarboxylic acid
InChI	InChI=1S/C40H55NO13/c1-21(2)16-28(43)41-30-32(54-29(44)11-10-23-8-6-5-7-9-23)31(45)25(19-42)53-34(30)52-24-17-37(4)26-13-15-39(51)20-38(26, 33(46)22(39)3)14-12-27(37)40(18-24, 35(47)48)36(49)50/h5-9, 21, 24-27, 30-34, 42, 45-46, 51H, 3, 10-20H2, 1-2, 4H3, (H, 41, 43)(H, 47, 48)(H, 49, 50)
InChIKey	KORXNOWCVVACSW-UHFFFAOYSA-N
Canonical SMILES	CC(CC(N([H])C1C(C(O)C(CO)OC1OC2CC(C(O)=O)(C(O)=O)C(CCC(C3O)(C4)C5CCC4(O)C3=C)C5(C)C2)OC(CCC6=CC=CC=C6)=O)=O)C
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	The Aβ1-40 monomers
Effects	(1) The binding affinities for the Aβ1-42 monomer is -10.0 kcal/mol,
Research Models	Molecular docking, Molecular dynamics (MD) simulation
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	702.65
Hac(Computed by SwissADME)	49
Volume(Computed by ADMETlab 2.0)	753.235
Density(Computed by ADMETlab 2.0)	1.005
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	15
nHet(Computed by ADMETlab 2.0)	14
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	36
Flexibility(Computed by ADMETlab 2.0)	0.389
Stero Centers(Computed by ADMETlab 2.0)	12
LogS(Computed by ADMETlab 2.0)	-3.314
LogD(Computed by ADMETlab 2.0)	1.372

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.24
TPSA(Computed by SwissADME)	229.38 Ų
Hbond Acceptor(Computed by SwissADME)	13
Hbond Donor(Computed by SwissADME)	7
Rotatable Bonds(Computed by SwissADME)	14

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-9.14 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 3 violations: MW>500, NorO>10, NHorOH>5
Ghose(Computed by SwissADME)	No, 3 violations: MW>480, MR>130, #atoms>70
Veber(Computed by SwissADME)	No, 2 violations: Rotors>10, TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 4 violations: MW>600, TPSA>150, H-acc>10, H-don>5
Bioavailability Score(Computed by SwissADME)	0.11