Detailed Information for D01057

Basic information about inhibitors

IPAD-DB ID D01057
Name Acanthoside B
Category Drugs
2D Structure
3D Structure
Molecular Formula C 2 8 H 3 6 O 1 3
Molecular Weight 580.6
IUPAC Name (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1
InChIKey WEKCEGQSIIQPAQ-IRBNZIFYSA-N
Canonical SMILES COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC
PubChem CID 443024
DrugBank Accession Number -
CAS Registry Number -

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein Acetylcholinesterase (AChE)
Effects -
Research Models -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 580.58
Hac(Computed by SwissADME) 41
Volume(Computed by ADMETlab 2.0) 548.516
Density(Computed by ADMETlab 2.0) 1.058
nRing(Computed by ADMETlab 2.0) 5
MaxRing(Computed by ADMETlab 2.0) 8
nHet(Computed by ADMETlab 2.0) 13
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 27
Flexibility(Computed by ADMETlab 2.0) 0.333
Stero Centers(Computed by ADMETlab 2.0) 9
LogS(Computed by ADMETlab 2.0) -3.268
LogD(Computed by ADMETlab 2.0) 1.327

ADMET properties

logP(Computed by ADMETlab 2.0) -0.062
TPSA(Computed by SwissADME) 174.99
Hbond Acceptor(Computed by SwissADME) 13
Hbond Donor(Computed by SwissADME) 5
Rotatable Bonds(Computed by SwissADME) 9

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) -9.54

Druglikeness

Lipinski(Computed by SwissADME) 2
Ghose(Computed by SwissADME) 3
Veber(Computed by SwissADME) 1
Egan(Computed by SwissADME) 1
Muegge(Computed by SwissADME) 2
Bioavailability Score(Computed by SwissADME) 0.17