Basic information about inhibitors

IPAD-DB ID	C00265
Name	Cassitoroside
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 3 2 O 1 4
Molecular Weight	556.5g/mol
IUPAC Name	1-[3-[3, 4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1, 6-dimethoxy-8-[3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
InChI	InChI=1S/C25H32O14/c1-10(28)16-13(38-24-22(32)25(33, 8-27)9-36-24)5-11-4-12(34-2)6-14(17(11)21(16)35-3)37-23-20(31)19(30)18(29)15(7-26)39-23/h4-6, 15, 18-20, 22-24, 26-27, 29-33H, 7-9H2, 1-3H3
InChIKey	PGDDDJBSORSPAG-UHFFFAOYSA-N
Canonical SMILES	CC(=O)C1=C(C2=C(C=C(C=C2C=C1OC3C(C(CO3)(CO)O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC
PubChem CID	131753095
DrugBank Accession Number	-
CAS Registry Number	170384-73-3

Biological activity data

Ki	-
EC50	-
IC50	51.6±1.19 µg/mL(AChE), 275±1.38 µg/mL(BChE), 190±0.99 µg/mL(BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	From Cassia obtusifolia
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	556.51
Hac(Computed by SwissADME)	39
Volume(Computed by ADMETlab 2.0)	513.975
Density(Computed by ADMETlab 2.0)	1.082
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	14
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.391
Stero Centers(Computed by ADMETlab 2.0)	8
LogS(Computed by ADMETlab 2.0)	-2.293
LogD(Computed by ADMETlab 2.0)	0.262

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.94
TPSA(Computed by SwissADME)	214.06 Ų
Hbond Acceptor(Computed by SwissADME)	14
Hbond Donor(Computed by SwissADME)	7
Rotatable Bonds(Computed by SwissADME)	9

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)	-10.51 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 3 violations: MW>500, NorO>10, NHorOH>5
Ghose(Computed by SwissADME)	No, 3 violations: MW>480, WLOGP<-0.4, #atoms>70
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