Basic information about inhibitors

IPAD-DB ID	C00562
Name	Chikusetsusaponin V
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 8 H 7 6 O 1 9
Molecular Weight	957.1 g/mol
IUPAC Name	(2S, 3S, 4S, 5R, 6R)-6-[[(3S, 4aR, 6aR, 6bS, 8aS, 12aS, 14aR, 14bR)-4, 4, 6a, 6b, 11, 11, 14b-heptamethyl-8a-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1, 2, 3, 4a, 5, 6, 7, 8, 9, 10, 12, 12a, 14, 14a-tetradecahydropicen-3-yl]oxy]-3, 4-dihydroxy-5-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
InChI	InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3, 4)25(45)10-13-47(26, 46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8, 22-37, 39-41, 49-58H, 9-20H2, 1-7H3, (H, 59, 60)/t22-, 23+, 24+, 25-, 26+, 27-, 28+, 29+, 30-, 31-, 32-, 33-, 34+, 35+, 36-, 37+, 39-, 40-, 41+, 45-, 46+, 47+, 48-/m0/s1
InChIKey	NFZYDZXHKFHPGA-QQHDHSITSA-N
Canonical SMILES	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
PubChem CID	11815492
DrugBank Accession Number	-
CAS Registry Number	34367-04-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	79.9%（Aβ aggregation）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Have protective effort on SH-SY5Y cells against Ab42-associated toxicity, inhibit Aβ aggregation
Research Models	In SH-SY5Y cells
Main Source	Polaskia chichipe
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	957.11
Hac(Computed by SwissADME)	67
Volume(Computed by ADMETlab 2.0)	929.417
Density(Computed by ADMETlab 2.0)	1.029
nRing(Computed by ADMETlab 2.0)	8
MaxRing(Computed by ADMETlab 2.0)	22
nHet(Computed by ADMETlab 2.0)	19
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	46
Flexibility(Computed by ADMETlab 2.0)	0.217
Stero Centers(Computed by ADMETlab 2.0)	23
LogS(Computed by ADMETlab 2.0)	-3.001
LogD(Computed by ADMETlab 2.0)	2.212

ADMET properties

logP(Computed by ADMETlab 2.0)	1.944
TPSA(Computed by SwissADME)	312.05
Hbond Acceptor(Computed by SwissADME)	19
Hbond Donor(Computed by SwissADME)	11
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)	-10.19

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)	5
Bioavailability Score(Computed by SwissADME)	0.11