Basic information about inhibitors

IPAD-DB ID	C00917
Name	Castalagin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 1 H 2 6 O 2 6
Molecular Weight	934.6 g/mol
IUPAC Name	7, 8, 9, 12, 13, 14, 25, 26, 27, 30, 31, 32, 35, 36, 37, 46-hexadecahydroxy-3, 18, 21, 41, 43-pentaoxanonacyclo[27.13.3.138, 42.02, 20.05, 10.011, 16.023, 28.033, 45.034, 39]hexatetraconta-5, 7, 9, 11, 13, 15, 23, 25, 27, 29(45), 30, 32, 34(39), 35, 37-pentadecaene-4, 17, 22, 40, 44-pentone
InChI	InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3, 11, 31, 34-36, 42-57H, 4H2
InChIKey	UDYKDZHZAKSYCO-UHFFFAOYSA-N
Canonical SMILES	C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
PubChem CID	168165
DrugBank Accession Number	-
CAS Registry Number	24312-00-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Protect SH-SY5Y cells from Aβ42-mediated death
Research Models	In Vitro
Main Source	Fruits or nuts
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	934.63
Hac(Computed by SwissADME)	67
Volume(Computed by ADMETlab 2.0)	816.5
Density(Computed by ADMETlab 2.0)	1.144
nRing(Computed by ADMETlab 2.0)	10
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	26
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	59
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-4.103
LogD(Computed by ADMETlab 2.0)	0.922

ADMET properties

logP(Computed by ADMETlab 2.0)	1.617
TPSA(Computed by SwissADME)	455.18
Hbond Acceptor(Computed by SwissADME)	26
Hbond Donor(Computed by SwissADME)	16
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)	-11.33

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	5
Bioavailability Score(Computed by SwissADME)	0.17