Basic information about inhibitors

IPAD-DB ID	C00158
Name	Kaempferol-3-O-β-d-[4‴-E-p-coumaroyl-α-l-rhamnosyl(1 → 6)]-galactoside
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 6 H 3 6 O 1 7
Molecular Weight	740.66 g/mol
IUPAC Name	(2S, 3R, 4S, 5R, 6R)-6-(((2R, 3R, 4R, 5R, 6S)-6-((5, 7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3, 4, 5-trihydroxytetrahydro-2H-pyran-2-yl)methoxy)-4, 5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yl (E)-3-(4-hydroxyphenyl)acrylate
InChI	InChI=1S/C36H36O17/c1-15-32(52-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)35(49-15)48-14-23-26(42)28(44)30(46)36(51-23)53-34-27(43)25-21(40)12-20(39)13-22(25)50-33(34)17-5-9-19(38)10-6-17/h2-13, 15, 23, 26, 28-32, 35-40, 42, 44-47H, 14H2, 1H3/b11-4+/t15-, 23+, 26-, 28+, 29-, 30+, 31+, 32-, 35+, 36-/m0/s1
InChIKey	LSFJFBXDGQAJCA-HRMPKZCUSA-N
Canonical SMILES	O[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC(C(C2=C(O)C=C(O)C=C2O3)=O)=C3C4=CC=C(O)C=C4)O[C@@H]1CO[C@H]5[C@H](O)[C@H](O)[C@@H](OC(/C=C/C6=CC=C(O)C=C6)=O)[C@H](C)O5
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	205.1 μM(AChE), 304.1 μM(BChE), 212.3 μM(LOX)
Inhibition	65.1± 0.25 %(AChE), 62.1 ± 0.21 %(BChE), 43.0 ± 0.1 %(LOX),
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Lipoxygenase (LOX)
Effects	-
Research Models	In Vitro
Main Source	From flowers of Aerva javanica
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	740.66
Hac(Computed by SwissADME)	53
Volume(Computed by ADMETlab 2.0)	695.033
Density(Computed by ADMETlab 2.0)	1.065
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	17
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	38
Flexibility(Computed by ADMETlab 2.0)	0.263
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-5.055
LogD(Computed by ADMETlab 2.0)	1.232

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	275.50 Ų
Hbond Acceptor(Computed by SwissADME)	17
Hbond Donor(Computed by SwissADME)	9
Rotatable Bonds(Computed by SwissADME)	10

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)	-9.85 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, MR>130, #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; 4 violations: MW>600, TPSA>150, H-acc>10, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17