Detailed Information for C00563

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
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
Ref. Link

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