Basic information about inhibitors

IPAD-DB ID	C00012
Name	Nodakenin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 4 O 9
Molecular Weight	408.4g/mol
IUPAC Name	(2R)-2-[2-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2, 3-dihydrofuro[3, 2-g]chromen-7-one
InChI	InChI=1S/C20H24O9/c1-20(2, 29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5, 7, 13-14, 16-19, 21, 23-25H, 6, 8H2, 1-2H3/t13-, 14-, 16-, 17+, 18-, 19+/m1/s1
InChIKey	HXCGUCZXPFBNRD-DNLMCPORSA-N
Canonical SMILES	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
PubChem CID	73191
DrugBank Accession Number	-
CAS Registry Number	495-31-8

Biological activity data

Ki	-
EC50	-
IC50	>100 µM(PTP1B), >250 µM(α-Glucosidase), >100 µM(RLAR), 33.67 ± 0.91 µM(AChE), 54.6 ± 0.23 µM(BChE), 147.7 ± 1.40 µM(BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Protein tyrosine phosphatase 1B (PTP1B)
Effects	-
Research Models	Sprague–Dawley rats, In vitro
Main Source	From Angelica decursiva
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	408.4
Hac(Computed by SwissADME)	29
Volume(Computed by ADMETlab 2.0)	386.18
Density(Computed by ADMETlab 2.0)	1.057
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	13
nHet(Computed by ADMETlab 2.0)	9
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	22
Flexibility(Computed by ADMETlab 2.0)	0.182
Stero Centers(Computed by ADMETlab 2.0)	6
LogS(Computed by ADMETlab 2.0)	-2.736
LogD(Computed by ADMETlab 2.0)	0.99

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.31
TPSA(Computed by SwissADME)	138.82
Hbond Acceptor(Computed by SwissADME)	9
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	-8.56

Druglikeness

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