Basic information about inhibitors

IPAD-DB ID	D01396
Name	Punicalagin
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 4 8 H 2 8 O 3 0
Molecular Weight	1084.7 g/mol
IUPAC Name	(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone
InChI	InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1
InChIKey	ZJVUMAFASBFUBG-UYMKNUMKSA-N
Canonical SMILES	C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O
PubChem CID	44584733
DrugBank Accession Number	-
CAS Registry Number	65995-63-3

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	αSA53T
Effects	Significant Inhibition of αSA53T Amyloid Fibril Formation, interaction of these compounds with αSA53T inhibited the neurotoxicity of the resultant fibrils toward PC12 cells in vitro.
Research Models	In PC12 cells, molecular docking, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	1084.72
Hac(Computed by SwissADME)	78
Volume(Computed by ADMETlab 2.0)	945.074
Density(Computed by ADMETlab 2.0)	1.147
nRing(Computed by ADMETlab 2.0)	11
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	30
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	72
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	6
LogS(Computed by ADMETlab 2.0)	-7.266
LogD(Computed by ADMETlab 2.0)	0.299

ADMET properties

logP(Computed by ADMETlab 2.0)	1.215
TPSA(Computed by SwissADME)	518.76
Hbond Acceptor(Computed by SwissADME)	30
Hbond Donor(Computed by SwissADME)	17
Rotatable Bonds(Computed by SwissADME)	0

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)	-11.67

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	5
Bioavailability Score(Computed by SwissADME)	0.17