Detailed Information for C00791

Basic information about inhibitors

IPAD-DB ID C00791
Name Theasaponin E1
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 5 9 H 9 0 O 2 7
Molecular Weight 1231.3 g/mol
IUPAC Name (2S, 3S, 4S, 5R, 6R)-6-[[(3S, 4S, 4aR, 6aR, 6bS, 8R, 8aR, 9R, 10R, 12aS, 14aR, 14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4, 6a, 6b, 11, 11, 14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1, 2, 3, 4a, 5, 6, 7, 8, 9, 10, 12, 12a, 14, 14a-tetradecahydropicen-3-yl]oxy]-4-[(2S, 3R, 4S, 5S)-4, 5-dihydroxy-3-[(2S, 3R, 4S, 5R)-3, 4, 5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S, 3R, 4S, 5R, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
InChI InChI=1S/C59H90O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46, 4)5)26-11-12-32-55(6)15-14-34(56(7, 22-61)31(55)13-16-57(32, 8)58(26, 9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11, 22, 27-47, 50-53, 60, 62, 64-73H, 12-21, 23H2, 1-9H3, (H, 74, 75)/b24-10-/t27-, 28+, 29-, 30+, 31+, 32+, 33+, 34-, 35-, 36-, 37-, 38-, 39+, 40+, 41-, 42-, 43-, 44+, 45+, 46-, 47-, 50-, 51-, 52-, 53+, 55-, 56-, 57+, 58+, 59-/m0/s1
InChIKey WWVKOCDDDWJQLC-MWQJAWBESA-N
Canonical SMILES CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
PubChem CID 9920037
DrugBank Accession Number -
CAS Registry Number 220114-28-3

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein Aβ1-42
Effects Significantly reduce Aβamyloid by activating APP processing by the non-amyloidogenic pathway via enhancing ADAM10 activities and reduce the amyloidogenic cleavage of APP by inhibiting BACE-1 and PS1
Research Models In SweAPP N2a cells, in vitro
Main Source Green T ea Seed
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 1231.33
Hac(Computed by SwissADME) 86
Volume(Computed by ADMETlab 2.0) 1173.529
Density(Computed by ADMETlab 2.0) 1.049
nRing(Computed by ADMETlab 2.0) 9
MaxRing(Computed by ADMETlab 2.0) 22
nHet(Computed by ADMETlab 2.0) 27
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 55
Flexibility(Computed by ADMETlab 2.0) 0.309
Stero Centers(Computed by ADMETlab 2.0) 30
LogS(Computed by ADMETlab 2.0) -1.823
LogD(Computed by ADMETlab 2.0) 1.032

ADMET properties

logP(Computed by ADMETlab 2.0) -0.494
TPSA(Computed by SwissADME) 423.57
Hbond Acceptor(Computed by SwissADME) 27
Hbond Donor(Computed by SwissADME) 13
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) -14.08

Druglikeness

Lipinski(Computed by SwissADME) 3
Ghose(Computed by SwissADME) 4
Veber(Computed by SwissADME) 2
Egan(Computed by SwissADME) 1
Muegge(Computed by SwissADME) 6
Bioavailability Score(Computed by SwissADME) 0.11