Basic information about inhibitors

IPAD-DB ID	C00725
Name	Garcinoic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 7 H 3 8 O 4
Molecular Weight	426.6g/mol
IUPAC Name	(2E, 6E, 10E)-13-[(2S)-6-hydroxy-2, 8-dimethyl-3, 4-dihydrochromen-2-yl]-2, 6, 10-trimethyltrideca-2, 6, 10-trienoic acid
InChI	InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9, 12-13, 17-18, 28H, 6-8, 10-11, 14-16H2, 1-5H3, (H, 29, 30)/b19-9+, 20-12+, 21-13+/t27-/m0/s1
InChIKey	QOFWRHWADNWKSU-XRBHEKJPSA-N
Canonical SMILES	CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O)O
PubChem CID	133556427
DrugBank Accession Number	-
CAS Registry Number	91893-83-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) GA significantly reduced Aβ aggregation and accumulation in mouse cortical astrocytes.2, GA up-regulated PPARγ expression and apolipoprotein E (ApoE) efflux in these cells.3, GA reduces the number and dimension of Aβ oligomers that interact with the plasmalemma of murine astrocytes.
Research Models	Mouse cortical astrocytes, C57Bl/6 mice, TgCRND8 mice, In vitro
Main Source	A natural vitamin E metabolite,
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	426.59
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	475.141
Density(Computed by ADMETlab 2.0)	0.897
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	15
Flexibility(Computed by ADMETlab 2.0)	0.667
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.382
LogD(Computed by ADMETlab 2.0)	4.753

ADMET properties

logP(Computed by ADMETlab 2.0)	7.384
TPSA(Computed by SwissADME)	66.76
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-3.74

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.85