Basic information about inhibitors

IPAD-DB ID	C00563
Name	Withaferin A (WA)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 8 H 3 8 O 6
Molecular Weight	470.6g/mol
IUPAC Name	(1S, 2S, 4S, 5R, 10R, 11S, 14S, 15S, 18S)-15-[(1R)-1-[(2R)-4, 5-dimethyl-6-oxo-2, 3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10, 14-dimethyl-3-oxapentacyclo[9.7.0.02, 4.05, 10.014, 18]octadec-7-en-9-one
InChI	InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5, 31)18-9-8-16-21-17(10-12-25(16, 18)3)26(4)19(29)7-6-11-28(26, 32)23-22(21)34-23/h6-7, 16-18, 20-23, 31-32H, 8-13H2, 1-5H3/t16-, 17-, 18-, 20+, 21-, 22-, 23-, 25-, 26-, 27+, 28-/m0/s1
InChIKey	DXWHOKCXBGLTMQ-SFQAJKIESA-N
Canonical SMILES	CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C
PubChem CID	11294368
DrugBank Accession Number	-
CAS Registry Number	32911-62-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Significantly inhibit the Aβ production and NF-κB associated neuroinflammatory molecules’ gene expression
Research Models	In SH-APP and CHME5 cell
Main Source	Withania somnifera plant
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	470.6
Hac(Computed by SwissADME)	34
Volume(Computed by ADMETlab 2.0)	483.701
Density(Computed by ADMETlab 2.0)	0.972
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	18
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	30
Flexibility(Computed by ADMETlab 2.0)	0.067
Stero Centers(Computed by ADMETlab 2.0)	11
LogS(Computed by ADMETlab 2.0)	-4.345
LogD(Computed by ADMETlab 2.0)	3.037

ADMET properties

logP(Computed by ADMETlab 2.0)	3.325
TPSA(Computed by SwissADME)	96.36
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)

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)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.86

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55