Basic information about inhibitors

IPAD-DB ID	C01251
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	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
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
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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