Basic information about inhibitors

IPAD-DB ID	C00735
Name	Tetrandrine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 8 H 4 2 N 2 O 6
Molecular Weight	622.7 g/mol
IUPAC Name	(1S, 14S)-9, 20, 21, 25-tetramethoxy-15, 30-dimethyl-7, 23-dioxa-15, 30-diazaheptacyclo[22.6.2.23, 6.18, 12.114, 18.027, 31.022, 33]hexatriaconta-3(36), 4, 6(35), 8, 10, 12(34), 18, 20, 22(33), 24, 26, 31-dodecaene
InChI	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12, 19-22, 29-30H, 13-18H2, 1-6H3/t29-, 30-/m0/s1
InChIKey	WVTKBKWTSCPRNU-KYJUHHDHSA-N
Canonical SMILES	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
PubChem CID	73078
DrugBank Accession Number	-
CAS Registry Number	518-34-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Reduce the amount of IL-1β and TNF-α protein expression, inhibit phospho-NF-κB p65 expression
Research Models	In BV2 cells
Main Source	Stephania tetrandra
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	622.75
Hac(Computed by SwissADME)	46
Volume(Computed by ADMETlab 2.0)	649.006
Density(Computed by ADMETlab 2.0)	0.959
nRing(Computed by ADMETlab 2.0)	8
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	42
Flexibility(Computed by ADMETlab 2.0)	0.095
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-5.145
LogD(Computed by ADMETlab 2.0)	4.119

ADMET properties

logP(Computed by ADMETlab 2.0)	5.994
TPSA(Computed by SwissADME)	61.86
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	4

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)	-5.37

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55