Basic information about inhibitors

IPAD-DB ID	C00529
Name	Scirpusin A
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 8 H 2 2 O 7
Molecular Weight	470.5g/mol
IUPAC Name	4-[3-(3, 5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2, 3-dihydro-1-benzofuran-2-yl]benzene-1, 2-diol
InChI	InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14, 27-34H/b4-1+
InChIKey	VJVQHVVOEFJLIO-DAFODLJHSA-N
Canonical SMILES	C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O
PubChem CID	5458896
DrugBank Accession Number	-
CAS Registry Number	69297-51-4

Biological activity data

Ki	-
EC50	0.7 ± 0.3 μM(Aβ fibril)
IC50	-
Inhibition	80 ± 9%(Aβ fibril)
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	470.47
Hac(Computed by SwissADME)	35
Volume(Computed by ADMETlab 2.0)	477.319
Density(Computed by ADMETlab 2.0)	0.985
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.138
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.496
LogD(Computed by ADMETlab 2.0)	3.598

ADMET properties

logP(Computed by ADMETlab 2.0)	5.36
TPSA(Computed by SwissADME)	130.61 Ų
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	4

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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.58 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: NHorOH>5
Ghose(Computed by SwissADME)	No, 1 violation: MR>130
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	No, 2 violations: XLOGP3>5, H-don>5
Bioavailability Score(Computed by SwissADME)	0.55