Detailed Information for C00568

Basic information about inhibitors

IPAD-DB ID C00568
Name Icariin
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 3 3 H 4 0 O 1 5
Molecular Weight 676.7 g/mol
IUPAC Name 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S, 3R, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
InChI InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9, 11, 14, 20, 22-23, 25-28, 32-37, 39-42H, 10, 12H2, 1-4H3/t14-, 20+, 22-, 23+, 25+, 26-, 27+, 28+, 32-, 33+/m0/s1
InChIKey TZJALUIVHRYQQB-XLRXWWTNSA-N
Canonical SMILES CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
PubChem CID 5318997
DrugBank Accession Number -
CAS Registry Number 489-32-7

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein
Effects Recover Aβ-induced neurite atrophy, have an improvement effect on spatial memory impairment in 5XFAD mice
Research Models In 5XFAD mice
Main Source Epimedium Brevicornum
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 676.66
Hac(Computed by SwissADME) 48
Volume(Computed by ADMETlab 2.0) 644.667
Density(Computed by ADMETlab 2.0) 1.049
nRing(Computed by ADMETlab 2.0) 5
MaxRing(Computed by ADMETlab 2.0) 10
nHet(Computed by ADMETlab 2.0) 15
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 31
Flexibility(Computed by ADMETlab 2.0) 0.29
Stero Centers(Computed by ADMETlab 2.0) 10
LogS(Computed by ADMETlab 2.0) -3.781
LogD(Computed by ADMETlab 2.0) 2.066

ADMET properties

logP(Computed by ADMETlab 2.0) 1.587
TPSA(Computed by SwissADME) 238.2
Hbond Acceptor(Computed by SwissADME) 15
Hbond Donor(Computed by SwissADME) 8
Rotatable Bonds(Computed by SwissADME)

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) -9.25

Druglikeness

Lipinski(Computed by SwissADME) 3
Ghose(Computed by SwissADME) 3
Veber(Computed by SwissADME) 1
Egan(Computed by SwissADME) 1
Muegge(Computed by SwissADME) 4
Bioavailability Score(Computed by SwissADME) 0.17