Basic information about inhibitors

IPAD-DB ID	C00685
Name	Tannic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 7 6 H 5 2 O 4 6
Molecular Weight	1701.2g/mol
IUPAC Name	[2, 3-dihydroxy-5-[[(2R, 3R, 4S, 5R, 6S)-3, 4, 5, 6-tetrakis[[3, 4-dihydroxy-5-(3, 4, 5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3, 4, 5-trihydroxybenzoate
InChI	InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20, 52, 63-65, 76-101H, 21H2/t52-, 63-, 64+, 65-, 76+/m1/s1
InChIKey	LRBQNJMCXXYXIU-PPKXGCFTSA-N
Canonical SMILES	C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
PubChem CID	16129778
DrugBank Accession Number	-
CAS Registry Number	1401-55-4, 5424-20-4

Biological activity data

Ki	0.012 μM(fAβ(1–40) Formation), 0.022 μM(fAβ(1–42) Formation), 0.023 μM(fAβ(1–40) Extension), 0.011 μM(fAβ(1–42) Extension), 0.065 μM(fAβ(1–40) Destabilization), 0.026 μM(fAβ(1–42) Destabilization)
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)
Hac(Computed by SwissADME)
Volume(Computed by ADMETlab 2.0)	1527.822
Density(Computed by ADMETlab 2.0)	1.113
nRing(Computed by ADMETlab 2.0)	11
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	46
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	76
Flexibility(Computed by ADMETlab 2.0)	0.408
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	1.308
LogD(Computed by ADMETlab 2.0)	2.266

ADMET properties

logP(Computed by ADMETlab 2.0)	3.791
TPSA(Computed by SwissADME)
Hbond Acceptor(Computed by SwissADME)
Hbond Donor(Computed by SwissADME)
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)
BBB(blood-brain barrier) Permeant(Computed by SwissADME)
P-gp Substrate(Computed by SwissADME)
CYP1A2 Inhibitor(Computed by SwissADME)
CYP2C19 Inhibitor(Computed by SwissADME)
CYP2C9 Inhibitor(Computed by SwissADME)
CYP2D6 Inhibitor(Computed by SwissADME)
CYP3A4 Inhibitor(Computed by SwissADME)
log Kp(Skin Permeation)(Computed by SwissADME)

Druglikeness

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