Basic information about inhibitors

IPAD-DB ID	C00400
Name	Undulatine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 2 1 N O 5
Molecular Weight	331.4g/mol
IUPAC Name	(1S, 13R, 15R, 16S, 18R)-9, 15-dimethoxy-5, 7, 17-trioxa-12-azahexacyclo[10.6.2.01, 13.02, 10.04, 8.016, 18]icosa-2, 4(8), 9-triene
InChI	InChI=1S/C18H21NO5/c1-20-11-6-13-18(17-16(11)24-17)3-4-19(13)7-9-10(18)5-12-15(14(9)21-2)23-8-22-12/h5, 11, 13, 16-17H, 3-4, 6-8H2, 1-2H3/t11-, 13-, 16+, 17+, 18+/m1/s1
InChIKey	XHXKHSUJQVCHTA-NWVCDLTISA-N
Canonical SMILES	COC1CC2C3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C6C1O6
PubChem CID	3083985
DrugBank Accession Number	-
CAS Registry Number	6882-9-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	-
Main Source	From Eucharis bonplandii and Crinum jagus
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	331.36
Hac(Computed by SwissADME)	24
Volume(Computed by ADMETlab 2.0)	315.584
Density(Computed by ADMETlab 2.0)	1.049
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	25
Flexibility(Computed by ADMETlab 2.0)	0.08
Stero Centers(Computed by ADMETlab 2.0)	6
LogS(Computed by ADMETlab 2.0)	-2.256
LogD(Computed by ADMETlab 2.0)	1.479

ADMET properties

logP(Computed by ADMETlab 2.0)	1.44
TPSA(Computed by SwissADME)	52.69 Ų
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	2

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-7.34 cm/s

Druglikeness

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