Basic information about inhibitors

IPAD-DB ID	C00132
Name	Taiwaniaflavone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 0 H 1 8 O 1 0
Molecular Weight	538.5g/mol
IUPAC Name	3-[5-(5, 7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5, 7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
InChI	InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)30-26(29(38)28-21(36)9-17(33)11-25(28)40-30)18-7-14(3-6-19(18)34)23-12-22(37)27-20(35)8-16(32)10-24(27)39-23/h1-12, 31-36H
InChIKey	IMKDLTDRZZSWPR-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
PubChem CID	44456685
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	∼2.5μM
IC50	2.41 ± 0.37 μM(Aβ42 polymerization), 3.22 ± 0.39 μM(Aβ42 extension), 13.0 ± 2.1 μM(Aβ42 destabilization)
Inhibition	-
Toxicity	Decreased cell toxicity induced by oligomers by ~40%
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) Biflavonoids exert their cytoprotective effect in Aβ-induced toxicity by accumulating nontoxic oligomers, (2) the biflavonoid taiwaniaflavone (TF) effectively and specifically inhibits Aβ toxicity and fibrillogenesis,
Research Models	SH-SY5Y,
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	538.46
Hac(Computed by SwissADME)	40
Volume(Computed by ADMETlab 2.0)	521.816
Density(Computed by ADMETlab 2.0)	1.031
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	36
Flexibility(Computed by ADMETlab 2.0)	0.083
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.732
LogD(Computed by ADMETlab 2.0)	2.295

ADMET properties

logP(Computed by ADMETlab 2.0)	5.13
TPSA(Computed by SwissADME)	181.80 Ų
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	3

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
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)	-6.00 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 2 violations: MW>500, NHorOH>5
Ghose(Computed by SwissADME)	No, 2 violations: MW>480, MR>130
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 3 violations: XLOGP3>5, TPSA>150, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17