Basic information about inhibitors

IPAD-DB ID	C00857
Name	Withaferin A
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, 2R, 6S, 7R, 9R, 11S, 12S, 15R, 16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2, 3-dihydropyran-2-yl]ethyl]-2, 16-dimethyl-8-oxapentacyclo[9.7.0.02, 7.07, 9.012, 16]octadec-4-en-3-one
InChI	InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28, 4)20(16)9-10-26(18, 19)3/h7-8, 15-16, 18-21, 23-24, 29, 31H, 5-6, 9-13H2, 1-4H3/t15-, 16-, 18+, 19-, 20-, 21+, 23-, 24+, 26+, 27-, 28+/m0/s1
InChIKey	DBRXOUCRJQVYJQ-CKNDUULBSA-N
Canonical SMILES	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO
PubChem CID	265237
DrugBank Accession Number	-
CAS Registry Number	5119-48-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	(1) WA has the ability to reduce Aβ in vitro, (2) in the ELISA, WA inhibits the Aβ40 secretion in Aβ-overexpressing SH-APP cells, (3)WA inhibited the expression of NF-κB subunit 2 (NFκB2) and RELA transcription factors which play a major role in the expression of inflammatory chemokines and cytokines.
Research Models	SH-APP and CHME5 microglia cell
Main Source	-
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)	34
Flexibility(Computed by ADMETlab 2.0)	0.097
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-4.965
LogD(Computed by ADMETlab 2.0)	3.898

ADMET properties

logP(Computed by ADMETlab 2.0)	3.35
TPSA(Computed by SwissADME)	96.36 Ų
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	3

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)	-6.45 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 1 violation: #atoms>70
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55