Basic information about inhibitors

IPAD-DB ID	C01232
Name	Bilobalide
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 8 O 8
Molecular Weight	326.30 g/mol
IUPAC Name	(1S, 4R, 7R, 8S, 9R, 11S)-9-tert-butyl-7, 9-dihydroxy-3, 5, 12-trioxatetracyclo[6.6.0.01, 11.04, 8]tetradecane-2, 6, 13-trione
InChI	InChI=1S/C15H18O8/c1-12(2, 3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13, 14)8(17)9(18)22-11/h6, 8, 11, 17, 20H, 4-5H2, 1-3H3/t6-, 8-, 11-, 13-, 14+, 15+/m0/s1
InChIKey	MOLPUWBMSBJXER-YDGSQGCISA-N
Canonical SMILES	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O
PubChem CID	73581
DrugBank Accession Number	-
CAS Registry Number	33570-04-6

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	α-syn
Effects	Protect SH-SY5Y cells against α-Syn aggregates-induced cytotoxicity, attenuat cell apoptosis induced by WT α-Syn aggregates
Research Models	In SH-SY5Y cells
Main Source	Ginkgo biloba Leaf P.E
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	326.3
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	296.183
Density(Computed by ADMETlab 2.0)	1.101
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0.05
Stero Centers(Computed by ADMETlab 2.0)	6
LogS(Computed by ADMETlab 2.0)	-3.297
LogD(Computed by ADMETlab 2.0)	0.691

ADMET properties

logP(Computed by ADMETlab 2.0)	0.734
TPSA(Computed by SwissADME)	119.36
Hbond Acceptor(Computed by SwissADME)	8
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)	-8.48

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