Basic information about inhibitors

IPAD-DB ID	C01296
Name	Dihydromyricetin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 2 O 8
Molecular Weight	320.25 g/mol
IUPAC Name	(2R, 3R)-3, 5, 7-trihydroxy-2-(3, 4, 5-trihydroxyphenyl)-2, 3-dihydrochromen-4-one
InChI	InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4, 14-20, 22H/t14-, 15+/m0/s1
InChIKey	KJXSIXMJHKAJOD-LSDHHAIUSA-N
Canonical SMILES	C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O8)O)O)O
PubChem CID	161557
DrugBank Accession Number	DB15645
CAS Registry Number	27200-12-0

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	27.8%（BACE1）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	Inhibit BACE1, reduce oxidative stress through scavenging activity
Research Models	QSAR model, in vitro
Main Source	A woody vine in the genus Snake grape in the family Vitaceaceae
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	320.25
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	294.193
Density(Computed by ADMETlab 2.0)	1.088
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.056
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.486
LogD(Computed by ADMETlab 2.0)	0.51

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	147.68 Ų
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	1

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)	-7.83 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes; 1 violation: NHorOH>5
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: H-don>5
Bioavailability Score(Computed by SwissADME)	0.55