Basic information about inhibitors

IPAD-DB ID	C00546
Name	7-Deoxy-trans-dihydronarciclasine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 4 H 1 5 N O 6
Molecular Weight	293.27 g/mol
IUPAC Name	(2S, 3R, 4S, 4aR, 11bR)-2, 3, 4-trihydroxy-2, 3, 4, 4a, 5, 11b-hexahydro-1H-[1, 3]dioxolo[4, 5-j]phenanthridin-6-one
InChI	InChI=1S/C14H15NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h2-3, 6, 8, 11-13, 16-18H, 1, 4H2, (H, 15, 19)/t6-, 8+, 11-, 12-, 13+/m1/s1
InChIKey	KKAHUDOWKGIGAA-IAWGOJCDSA-N
Canonical SMILES	C1C2C(C(C(C1O)O)O)NC(=O)C3=CC4=C(C=C23)OCO4
PubChem CID	454239
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	Aβ
Effects	Increase secreted sAPPα level but decrease Aβ levels
Research Models	In HeLa and BV-2 cells
Main Source	Lycoris chejuensis
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	293.27
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	269.667
Density(Computed by ADMETlab 2.0)	1.087
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-2.113
LogD(Computed by ADMETlab 2.0)	0.539

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.455
TPSA(Computed by SwissADME)	108.25
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	4
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)	No
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)	-8.67

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55