Basic information about inhibitors

IPAD-DB ID	C00724
Name	Carbenoxolone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 4 H 5 0 O 7
Molecular Weight	570.8g/mol
IUPAC Name	(2S, 4aS, 6aR, 6aS, 6bR, 8aR, 10S, 12aS, 14bR)-10-(3-carboxypropanoyloxy)-2, 4a, 6a, 6b, 9, 9, 12a-heptamethyl-13-oxo-3, 4, 5, 6, 6a, 7, 8, 8a, 10, 11, 12, 14b-dodecahydro-1H-picene-2-carboxylic acid
InChI	InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23, 5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4, 28(39)40)15-14-30(21, 3)16-17-33(20, 34)6/h18, 21, 23-24, 27H, 8-17, 19H2, 1-7H3, (H, 36, 37)(H, 39, 40)/t21-, 23-, 24-, 27+, 30+, 31-, 32-, 33+, 34+/m0/s1
InChIKey	OBZHEBDUNPOCJG-WBXJDKIVSA-N
Canonical SMILES	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
PubChem CID	636403
DrugBank Accession Number	-
CAS Registry Number	5697-56-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	22.54%(50 μM), 47.16%(100μM)
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	PASS
Target Protein	Aβ1-42
Effects	(1) Thioflavin-T (Th-T assay), congo red assay and circular dichroism (CD) analysis suggested significant inhibition of Aβ 42 aggregation by Cbx, (2)The CD spectra of Aβ 42 peptide aggregation in the presence of Cbx (100 μM) showed an increase in the helical content from 6 to 18% and a decrease in the β-sheet content from 49 to 30% as compared to the Aβ 42 aggregated solutions, (3)Cbx was able to prevent the formation of toxic Aβ 42 species by inhibiting the aggregation of the Aβ 42 monomers and by forming the unstructured fibrillar aggregates,
Research Models	In-vitro, molecular docking and simulation
Main Source	An 18-glycyrrhetinic acid derivative extracted from liquorice root
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	570.76
Hac(Computed by SwissADME)	41
Volume(Computed by ADMETlab 2.0)	602.187
Density(Computed by ADMETlab 2.0)	0.947
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	5
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	30
Flexibility(Computed by ADMETlab 2.0)	0.2
Stero Centers(Computed by ADMETlab 2.0)	8
LogS(Computed by ADMETlab 2.0)	-4.65
LogD(Computed by ADMETlab 2.0)	4.791

ADMET properties

logP(Computed by ADMETlab 2.0)	4.639
TPSA(Computed by SwissADME)	117.97
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	6

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)	-5.88

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.56