Basic information about inhibitors

IPAD-DB ID	C01237
Name	Ginkgolide B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 4 O 1 0
Molecular Weight	424.4 g/mol
IUPAC Name	(1R, 3R, 6R, 7S, 8S, 10R, 11R, 12R, 13S, 16S, 17R)-8-tert-butyl-6, 12, 17-trihydroxy-16-methyl-2, 4, 14, 19-tetraoxahexacyclo[8.7.2.01, 11.03, 7.07, 11.013, 17]nonadecane-5, 15, 18-trione
InChI	InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2, 3)4)17(18)10(22)13(24)29-15(17)30-20(18, 14(25)27-8)19(6, 11)26/h6-11, 15, 21-22, 26H, 5H2, 1-4H3/t6-, 7+, 8-, 9+, 10+, 11+, 15+, 17+, 18+, 19-, 20-/m1/s1
InChIKey	SQOJOAFXDQDRGF-MMQTXUMRSA-N
Canonical SMILES	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O
PubChem CID	6324617
DrugBank Accession Number	-
CAS Registry Number	15291-77-7

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	α-syn
Effects	Protect dopaminergic cells against α-syn-induced cytotoxicity, inhibit synapse-associated proteins in A53T cells
Research Models	In SH-SY5Y cells, in A53T cells
Main Source	Ginkgo biloba Leaf P.E
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	424.4
Hac(Computed by SwissADME)	30
Volume(Computed by ADMETlab 2.0)	383.13
Density(Computed by ADMETlab 2.0)	1.107
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	12
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	27
Flexibility(Computed by ADMETlab 2.0)	0.037
Stero Centers(Computed by ADMETlab 2.0)	11
LogS(Computed by ADMETlab 2.0)	-3.51
LogD(Computed by ADMETlab 2.0)	0.686

ADMET properties

logP(Computed by ADMETlab 2.0)	1.073
TPSA(Computed by SwissADME)	148.82
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)

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)	-9.16

Druglikeness

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