Basic information about inhibitors

IPAD-DB ID	C01199
Name	Oxidised isoverbascoside
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	(2R, 3S, 4R, 5R, 6R)-5-hydroxy-6-(2-(3-hydroxy-4-oxocyclohexa-2, 5-dien-1-yl)ethoxy)-2-(hydroxymethyl)-4-(((2S, 3R, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3, 4-dihydroxyphenyl)acrylate
InChI	InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7, 10-11, 13, 15, 20, 22-31, 33-34, 36-39H, 8-9, 12H2, 1H3/b7-4+/t13-, 15?, 20+, 22-, 23+, 24+, 25+, 26-, 27+, 28+, 29-/m0/s1
InChIKey	XACUWAYIZXWAPL-APVLBELFSA-N
Canonical SMILES	OC1=CC=C(/C=C/C(O[C@H]2[C@@H](CO)O[C@@H](OCCC3C=C(O)C(C=C3)=O)[C@H](O)[C@H]2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=O)C=C1O
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 Aβ1-42 monomers
Effects	(1) The binding affinities for the Aβ1-40 monomer is -9.0 kcal/mol, (2)The binding affinities for the Tau SF Grid 1 is -12.1 kcal/mol, (3)The binding affinities for the Tau PHF Grid 1 is -11.5 kcal/mol,
Research Models	Molecular docking, Molecular dynamics (MD) simulation
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	624.59
Hac(Computed by SwissADME)	44
Volume(Computed by ADMETlab 2.0)	586.676
Density(Computed by ADMETlab 2.0)	1.064
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	15
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	26
Flexibility(Computed by ADMETlab 2.0)	0.423
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-2.222
LogD(Computed by ADMETlab 2.0)	-0.075

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.08
TPSA(Computed by SwissADME)	242.13 Ų
Hbond Acceptor(Computed by SwissADME)	15
Hbond Donor(Computed by SwissADME)	8
Rotatable Bonds(Computed by SwissADME)	11

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)	-10.73 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<-0.4, 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)	0.17