Detailed Information for C00532

Basic information about inhibitors

IPAD-DB ID C00532
Name Gnetin C
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 2 8 H 2 2 O 6
Molecular Weight 454.5g/mol
IUPAC Name 5-[(2S, 3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2, 3-dihydro-1-benzofuran-3-yl]benzene-1, 3-diol
InChI InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15, 26, 28-33H/b2-1+/t26-, 28+/m0/s1
InChIKey KVGHRSAHESCTFR-PDCCCBJGSA-N
Canonical SMILES C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O
PubChem CID 21633857
DrugBank Accession Number -
CAS Registry Number -

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition 39 ± 5%(Aβ fibril)
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein
Effects -
Research Models -
Main Source -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 454.47
Hac(Computed by SwissADME) 34
Volume(Computed by ADMETlab 2.0) 468.529
Density(Computed by ADMETlab 2.0) 0.969
nRing(Computed by ADMETlab 2.0) 5
MaxRing(Computed by ADMETlab 2.0) 9
nHet(Computed by ADMETlab 2.0) 6
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) -3.288
LogD(Computed by ADMETlab 2.0) 3.851

ADMET properties

logP(Computed by ADMETlab 2.0) 5.65
TPSA(Computed by SwissADME) 110.38 Ų
Hbond Acceptor(Computed by SwissADME) 6
Hbond Donor(Computed by SwissADME) 5
Rotatable Bonds(Computed by SwissADME) 4

Pharmacokinetics

GI Absorption(Computed by SwissADME) High
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) -5.24 cm/s

Druglikeness

Lipinski(Computed by SwissADME) Yes, 0 violation
Ghose(Computed by SwissADME) No, 1 violation: MR>130
Veber(Computed by SwissADME) Yes
Egan(Computed by SwissADME) Yes
Muegge(Computed by SwissADME) No, 1 violation: XLOGP3>5
Bioavailability Score(Computed by SwissADME) 0.55