Detailed Information for C00554

Basic information about inhibitors

IPAD-DB ID C00554
Name Ginsenoside Rd
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 4 8 H 8 2 O 1 8
Molecular Weight 947.2 g/mol
IUPAC Name (2S, 3R, 4S, 5S, 6R)-2-[(2R, 3R, 4S, 5S, 6R)-4, 5-dihydroxy-6-(hydroxymethyl)-2-[[(3S, 5R, 8R, 9R, 10R, 12R, 13R, 14R, 17S)-12-hydroxy-4, 4, 8, 10, 14-pentamethyl-17-[(2S)-6-methyl-2-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2, 3, 5, 6, 7, 9, 11, 12, 13, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8, 66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3, 4)28(45)12-17-46(29, 47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10, 23-43, 49-60H, 9, 11-21H2, 1-8H3/t23-, 24+, 25+, 26+, 27+, 28-, 29+, 30-, 31-, 32+, 33+, 34+, 35-, 36-, 37-, 38+, 39+, 40+, 41-, 42-, 43-, 45-, 46+, 47+, 48-/m0/s1
InChIKey RLDVZILFNVRJTL-IWFVLDDISA-N
Canonical SMILES CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
PubChem CID 11679800
DrugBank Accession Number -
CAS Registry Number 52705-93-8

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein
Effects Ameliorate learning and memory ability in Tg mice, inhibit inflammatory reaction in Tg mice brain
Research Models In APP Tg mice
Main Source Pana notoginseng
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 947.15
Hac(Computed by SwissADME) 66
Volume(Computed by ADMETlab 2.0) 934.456
Density(Computed by ADMETlab 2.0) 1.013
nRing(Computed by ADMETlab 2.0) 7
MaxRing(Computed by ADMETlab 2.0) 17
nHet(Computed by ADMETlab 2.0) 18
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 39
Flexibility(Computed by ADMETlab 2.0) 0.333
Stero Centers(Computed by ADMETlab 2.0) 25
LogS(Computed by ADMETlab 2.0) -2.821
LogD(Computed by ADMETlab 2.0) 2.235

ADMET properties

logP(Computed by ADMETlab 2.0) 1.689
TPSA(Computed by SwissADME) 298.14
Hbond Acceptor(Computed by SwissADME) 18
Hbond Donor(Computed by SwissADME) 12
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) -10.36

Druglikeness

Lipinski(Computed by SwissADME) 3
Ghose(Computed by SwissADME) 3
Veber(Computed by SwissADME) 2
Egan(Computed by SwissADME) 1
Muegge(Computed by SwissADME) 4
Bioavailability Score(Computed by SwissADME) 0.17