Basic information about inhibitors

IPAD-DB ID	C01235
Name	Ginkgolide K
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 2 O 9
Molecular Weight	406.4 g/mol
IUPAC Name	(1R, 3R, 6R, 7S, 8S, 10R, 11R, 12R, 13R)-8-tert-butyl-6, 12-dihydroxy-16-methyl-2, 4, 14, 19-tetraoxahexacyclo[8.7.2.01, 11.03, 7.07, 11.013, 17]nonadec-16-ene-5, 15, 18-trione
InChI	InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2, 3)4)18(19)12(22)14(24)28-16(18)29-20(9, 19)15(25)26-8/h7-8, 10-12, 16, 21-22H, 5H2, 1-4H3/t7-, 8+, 10+, 11-, 12-, 16-, 18-, 19-, 20-/m0/s1
InChIKey	MGXAKXRVQRODDX-GNQXGQJISA-N
Canonical SMILES	CC1=C2C(C(C34C25C(=O)OC3CC(C46C(C(=O)OC6O5)O)C(C)(C)C)O)OC1=O
PubChem CID	101553595
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	α-syn
Effects	Promote α-syn clearance in A53T cells, protect dopaminergic cells against α-syn-induced cytotoxicity, induce PI3K/BDNF pathway in A53T cells
Research Models	In SH-SY5Y cells, in A53T cells
Main Source	Ginkgo biloba Leaf P.E
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	406.38
Hac(Computed by SwissADME)	29
Volume(Computed by ADMETlab 2.0)	371.704
Density(Computed by ADMETlab 2.0)	1.093
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	12
nHet(Computed by ADMETlab 2.0)	9
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	26
Flexibility(Computed by ADMETlab 2.0)	0.038
Stero Centers(Computed by ADMETlab 2.0)	8
LogS(Computed by ADMETlab 2.0)	-3.939
LogD(Computed by ADMETlab 2.0)	1.281

ADMET properties

logP(Computed by ADMETlab 2.0)	2.074
TPSA(Computed by SwissADME)	128.59
Hbond Acceptor(Computed by SwissADME)	9
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	-8.71

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55