Basic information about inhibitors

IPAD-DB ID	C01253
Name	Spinosin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 8 H 3 2 O 1 5
Molecular Weight	608.5g/mol
IUPAC Name	6-[(2S, 3R, 4S, 5S, 6R)-4, 5-dihydroxy-6-(hydroxymethyl)-3-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
InChI	InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7, 16-17, 20-21, 23-31, 33-38H, 8-9H2, 1H3/t16-, 17-, 20-, 21-, 23+, 24+, 25-, 26+, 27-, 28+/m1/s1
InChIKey	VGGSULWDCMWZPO-ODEMIOGVSA-N
Canonical SMILES	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O
PubChem CID	155692
DrugBank Accession Number	-
CAS Registry Number	-

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	Down-regulate the expression level of APP, inhibit BACE-1 activity and improve ADAM10 activity, attenuate the secreted and intracellular Aβ1-42 in N2a cells, reduce the production of ROS, reduce oligomerization of Aβ1-42, increase protein levels of Nrf2 and HO-1
Research Models	In N2a/WT cells, in vitro
Main Source	Zizyphus jujube seed
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	608.54
Hac(Computed by SwissADME)	43
Volume(Computed by ADMETlab 2.0)	560.823
Density(Computed by ADMETlab 2.0)	1.084
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)	30
Flexibility(Computed by ADMETlab 2.0)	0.233
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-3.18
LogD(Computed by ADMETlab 2.0)	0.54

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.482
TPSA(Computed by SwissADME)	249.2
Hbond Acceptor(Computed by SwissADME)	15
Hbond Donor(Computed by SwissADME)	9
Rotatable Bonds(Computed by SwissADME)	7

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)	-10.76

Druglikeness

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