Basic information about inhibitors

IPAD-DB ID	C00238
Name	Gluco-obtusifolin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 2 H 2 2 O 1 0
Molecular Weight	446.4g/mol
IUPAC Name	8-hydroxy-1-methoxy-3-methyl-2-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9, 10-dione
InChI	InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6, 12, 16, 18-19, 22-24, 26, 28-29H, 7H2, 1-2H3/t12-, 16-, 18+, 19-, 22+/m1/s1
InChIKey	JMDQOFZFOJHOMU-UJPYTVAASA-N
Canonical SMILES	CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O
PubChem CID	442761
DrugBank Accession Number	-
CAS Registry Number	120163-18-0

Biological activity data

Ki	-
EC50	-
IC50	37.2±1.02 µg/mL(AChE), 172±0.94µg/mL(BChE), 41.1±1.29µg/mL(BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	From Cassia obtusifolia
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	446.4
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	421.653
Density(Computed by ADMETlab 2.0)	1.058
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.167
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-3.724
LogD(Computed by ADMETlab 2.0)	1.644

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.34
TPSA(Computed by SwissADME)	162.98 Ų
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	5
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)	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)	-8.14 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 1 violation: TPSA>150
Bioavailability Score(Computed by SwissADME)	0.55