Basic information about inhibitors

IPAD-DB ID	C01268
Name	Cyanidin 3, 5-diglucoside
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 7 H 3 1 O 1 6 +
Molecular Weight	611.5 g/mol
IUPAC Name	(2S, 4S, 5S)-2-[2-(3, 4-dihydroxyphenyl)-7-hydroxy-3-[(2S, 5S)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6, 17-24, 26-29, 33-38H, 7-8H2, (H2-, 30, 31, 32)/p+1/t17?, 18?, 19-, 20-, 21+, 22?, 23?, 24?, 26-, 27-/m1/s1
InChIKey	RDFLLVCQYHQOBU-DHXMCCLBSA-O
Canonical SMILES	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
PubChem CID	44256718
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
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, molecular dynamics (MD) simulations
Main Source	From Morus macroura fruit
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	611.53
Hac(Computed by SwissADME)	43
Volume(Computed by ADMETlab 2.0)	553.636
Density(Computed by ADMETlab 2.0)	1.104
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	16
fChar(Computed by ADMETlab 2.0)	1
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.241
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-2.702
LogD(Computed by ADMETlab 2.0)	0.414

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.2
TPSA(Computed by SwissADME)	272.59
Hbond Acceptor(Computed by SwissADME)	16
Hbond Donor(Computed by SwissADME)	11
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)	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)	-12.05

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	5
Bioavailability Score(Computed by SwissADME)	0.17