Basic information about inhibitors

IPAD-DB ID	C01269
Name	Rosmarinic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 1 6 O 8
Molecular Weight	360.3 g/mol
IUPAC Name	(2R)-3-(3, 4-dihydroxyphenyl)-2-[(E)-3-(3, 4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
InChI	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8, 16, 19-22H, 9H2, (H, 24, 25)/b6-3+/t16-/m1/s1
InChIKey	DOUMFZQKYFQNTF-WUTVXBCWSA-N
Canonical SMILES	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
PubChem CID	5281792
DrugBank Accession Number	-
CAS Registry Number	20283-92-5

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 simulation
Main Source	From Morus macroura fruit and M. macroura leaf
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	360.31
Hac(Computed by SwissADME)	26
Volume(Computed by ADMETlab 2.0)	349.365
Density(Computed by ADMETlab 2.0)	1.031
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	15
Flexibility(Computed by ADMETlab 2.0)	0.467
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-2.432
LogD(Computed by ADMETlab 2.0)	1.65

ADMET properties

logP(Computed by ADMETlab 2.0)	1.775
TPSA(Computed by SwissADME)	144.52
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	5
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)	-6.82

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.56