Basic information about inhibitors

IPAD-DB ID	C01354
Name	Gluco-aurantio obtusin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	1, 7-dihydroxy-2, 8-dimethoxy-6-methyl-3-(((2R, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9, 10-dione
InChI	InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5, 11, 16, 19-20, 23-25, 27, 29-31H, 6H2, 1-3H3/t11?, 16-, 19+, 20-, 23+/m1/s1
InChIKey	LQYQYAJWKXDTHR-HAKBYANESA-N
Canonical SMILES	CC1=C(O)C(OC)=C(C2=O)C(C(C3=C2C(O)=C(OC)C(O[C@@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3)=O)=C1
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	109±0.10 µg/mL(AChE), >400 µg/mL(BChE), 50.9±0.92 µg/mL(BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	From Cassia obtusifolia
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	492.43
Hac(Computed by SwissADME)	35
Volume(Computed by ADMETlab 2.0)	456.529
Density(Computed by ADMETlab 2.0)	1.078
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	12
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.208
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-2.505
LogD(Computed by ADMETlab 2.0)	0.566

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.62
TPSA(Computed by SwissADME)	192.44 Ų
Hbond Acceptor(Computed by SwissADME)	12
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	-8.69 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 2 violations: NorO>10, NHorOH>5
Ghose(Computed by SwissADME)	No, 2 violations: MW>480, WLOGP<-0.4
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 3 violations: TPSA>150, H-acc>10, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17