Basic information about inhibitors

IPAD-DB ID	C00213
Name	β-cyclogeraniol diglycoside
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	(2R, 3S, 4S, 5R, 6R)-2-(hydroxymethyl)-6-(((2R, 3S, 4S, 5R, 6R)-3, 4, 5-trihydroxy-6-((2, 6, 6-trimethylcyclohex-1-en-1-yl)methoxy)tetrahydro-2H-pyran-2-yl)methoxy)tetrahydro-2H-pyran-3, 4, 5-triol
InChI	InChI=1S/C22H38O11/c1-10-5-4-6-22(2, 3)11(10)8-30-20-19(29)17(27)15(25)13(33-20)9-31-21-18(28)16(26)14(24)12(7-23)32-21/h12-21, 23-29H, 4-9H2, 1-3H3/t12-, 13-, 14-, 15-, 16+, 17+, 18-, 19-, 20-, 21-/m1/s1
InChIKey	WFJDTYSQBHCNGC-LWZURRPWSA-N
Canonical SMILES	CC1=C(CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C(C)(C)CCC1
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	3.20±0.22 μM(AChE), 83.06±0.80 μM(BChE)
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
Main Source	From the n-BuOH fraction of Nelumbo nucifera stamens
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	478.53
Hac(Computed by SwissADME)	33
Volume(Computed by ADMETlab 2.0)	457.455
Density(Computed by ADMETlab 2.0)	1.045
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.389
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-2.213
LogD(Computed by ADMETlab 2.0)	0.217

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.85
TPSA(Computed by SwissADME)	178.53 Ų
Hbond Acceptor(Computed by SwissADME)	11
Hbond Donor(Computed by SwissADME)	7
Rotatable Bonds(Computed by SwissADME)	7

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	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, 2 violations: NorO>10, NHorOH>5
Ghose(Computed by SwissADME)	No, 2 violations: 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