Basic information about inhibitors

IPAD-DB ID	C00336
Name	Cis-3′-Acetyl-4′-angeloylkhellactone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	(9R, 10R)-9-acetoxy-8, 8-dimethyl-2-oxo-9, 10-dihydro-2H, 8H-pyrano[2, 3-f]chromen-10-yl (Z)-2-methylbut-2-enoate
InChI	InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4, 5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10, 18-19H, 1-5H3/b11-6-/t18-, 19-/m1/s1
InChIKey	LYUZYPKZQDYMEE-YRCPKEQFSA-N
Canonical SMILES	O=C1OC2=C3C(OC(C)(C)[C@H](OC(C)=O)[C@@H]3OC(/C(C)=C\C)=O)=CC=C2C=C1
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	86.95 ± 0.70 µM(PTP1B), 264.26 ± 1.08 µM(α-Glucosidase), 107.89 ± 1.38 µM(RLAR), 6.44 ± 0.01 µM(AChE), 106.7 ± 0.12 µM(BChE), 21.69 ± 1.09 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)	386.4
Hac(Computed by SwissADME)	28
Volume(Computed by ADMETlab 2.0)	386.543
Density(Computed by ADMETlab 2.0)	0.999
nRing(Computed by ADMETlab 2.0)	3
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)	20
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.743
LogD(Computed by ADMETlab 2.0)	2.48

ADMET properties

logP(Computed by ADMETlab 2.0)	3.45
TPSA(Computed by SwissADME)	92.04 Ų
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	5

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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.42 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