Basic information about inhibitors

IPAD-DB ID	C00368
Name	Undulatine diol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	(3R, 4aR, 5S, 11bS)-3, 7-dimethoxy-2, 3, 4, 4a-tetrahydro-1H, 6H-5, 11b-ethano[1, 3]dioxolo[4, 5-j]phenanthridine-1, 2-diol
InChI	InChI=1S/C18H23NO6/c1-22-11-6-13-18(17(21)14(11)20)3-4-19(13)7-9-10(18)5-12-16(15(9)23-2)25-8-24-12/h5, 11, 13-14, 17, 20-21H, 3-4, 6-8H2, 1-2H3/t11?, 13-, 14?, 17?, 18+/m1/s1
InChIKey	YQFKGXRUDBVHTQ-YRQHGFTPSA-N
Canonical SMILES	[H][C@]12[N@@]3C([H])([H])C4=C(OC)C5=C(OCO5)C=C4[C@]1(C([H])C3)C(O)C(O)[C@]([H])(OC)C2
PubChem CID	-
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	Acetylcholinesterase (AChE)
Effects	-
Research Models	-
Main Source	From Eucharis bonplandii and Crinum jagus
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	349.38
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	332.931
Density(Computed by ADMETlab 2.0)	1.049
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.087
Stero Centers(Computed by ADMETlab 2.0)	6
LogS(Computed by ADMETlab 2.0)	-1.433
LogD(Computed by ADMETlab 2.0)	0.768

ADMET properties

logP(Computed by ADMETlab 2.0)	0.39
TPSA(Computed by SwissADME)	80.62 Ų
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	2

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)	-8.15 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