Basic information about inhibitors

IPAD-DB ID	C01256
Name	Triptolide
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 4 O 6
Molecular Weight	360.4 g/mol
IUPAC Name	(1S, 2S, 4S, 5S, 7R, 8R, 9S, 11S, 13S)-8-hydroxy-1-methyl-7-propan-2-yl-3, 6, 10, 16-tetraoxaheptacyclo[11.7.0.02, 4.02, 9.05, 7.09, 11.014, 18]icos-14(18)-en-17-one
InChI	InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20, 24-12)16(18)22/h8, 11-14, 16, 22H, 4-7H2, 1-3H3/t11-, 12-, 13-, 14-, 16+, 17-, 18-, 19+, 20+/m0/s1
InChIKey	DFBIRQPKNDILPW-CIVMWXNOSA-N
Canonical SMILES	CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C
PubChem CID	107985
DrugBank Accession Number	-
CAS Registry Number	38748-32-2

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	Improve the spatial learning of 5XFAD mice, inhibit Aβ generation in 5XFAD brains, inhibit BACE-1 expression and activity
Research Models	In 5XFAD mice, in HEK293 cells
Main Source	Tripterygium wilfordii Hook.f.
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	360.4
Hac(Computed by SwissADME)	26
Volume(Computed by ADMETlab 2.0)	342.049
Density(Computed by ADMETlab 2.0)	1.053
nRing(Computed by ADMETlab 2.0)	7
MaxRing(Computed by ADMETlab 2.0)	20
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	26
Flexibility(Computed by ADMETlab 2.0)	0.038
Stero Centers(Computed by ADMETlab 2.0)	9
LogS(Computed by ADMETlab 2.0)	-3.901
LogD(Computed by ADMETlab 2.0)	3.031

ADMET properties

logP(Computed by ADMETlab 2.0)	2.817
TPSA(Computed by SwissADME)	84.12
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	-8.34

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55