Compound ID	CDAMM01373
Common name	Juglone
IUPAC name	5-hydroxynaphthalene-1,4-dione
Molecular formula	C₁₀H₆O₃

Experimental data

Retention time	2.77
Adduct	[M+H]+
Actual mz	175.041
Theoretical mz	175.039
Error	10.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9365

Identifiers and class information

Inchi key	KQPYUDDGWXQXHS-UHFFFAOYSA-N
Smiles	O=C1C=CC(=O)C=2C(O)=CC=CC12
Superclass	Benzenoids
Class	Naphthalenes

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0030773
KNApSAcK ID	C00000144
FooDB ID	FDB002708
DrugBank ID
ChEBI ID	CHEBI:15794
Pubchem Compound ID	3806
PlantCyc ID	CPD-4041
UNPD ID	UNPD173217
Coconut ID	CNP0159137
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	174.156
Computed dipole moment(dipole)	2.875
Total solvent accessible surface area (SASA)	360.119
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	148.964
Pie component of the SASA (PISA)	211.155
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	570.837
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.0144787
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.924118
Predicted polarizability in cubic angstroms (QPpolrz)	18.065
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.226
Predicted octanol/gas partition coefficient (QPlogPoct)	8.028
Predicted water/gas partition coefficient (QPlogPw)	6.508
Predicted octanol/water partition coefficient (QPlogPo/w)	0.373
Predicted aqueous solubility (QPlogS)	-0.822
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.631
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.767
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	383.07
Predicted brain/blood partition coefficient (QPlogBB)	-0.66
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	175.357
Predicted skin permeability, log Kp (QPlogKp)	-3.425
PM3 calculated ionization potential (IP(ev))	9.649
PM3 calculated electron affinity (EA(eV))	1.64
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.77
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.365
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	77.739
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P14902	IDO1	Indoleamine 2,3-dioxygenase	T89697	SwissTargetPrediction and SEA
P08575	PTPRC	Leukocyte common antigen	T43115	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P11387	TOP1	DNA topoisomerase I	T09826	SEA
Q09472	EP300	Histone acetyltransferase p300	T25956	SwissTargetPrediction
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SwissTargetPrediction and SEA
P04406	GAPDH	Glyceraldehyde-3-phosphate dehydrogenase liver	T39321	SEA
P00390	GSR	Glutathione reductase	T30803	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
P28562	DUSP1	Dual specificity protein phosphatase 1 (by homology)	T35194	SwissTargetPrediction
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA
Q9NXA8	SIRT5	NAD-dependent deacetylase sirtuin-5	T91940	SEA
H3BPQ1	TCF4	Transcription factor 7-like 2	T54646	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T89697	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P14902	IDO1
T43115	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P08575	PTPRC
T43115	DI0414	Transplanted organ/tissue	[ICD-11: QB63]	P08575	PTPRC
T09826	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P11387	TOP1
T09826	DI0095	Colorectal cancer	[ICD-11: 2B91]	P11387	TOP1
T09826	DI0238	Lung cancer	[ICD-11: 2C25]	P11387	TOP1
T09826	DI0321	Ovarian cancer	[ICD-11: 2C73]	P11387	TOP1
T09826	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11387	TOP1
T25956	DI0346	Prostate cancer	[ICD-11: 2C82]	Q09472	EP300
T25956	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q09472	EP300
T39321	DI0279	Muscular atrophy	[ICD-11: 8B61]	P04406	GAPDH
T39321	DI0280	Muscular dystrophy	[ICD-11: 8C70]	P04406	GAPDH
T30803	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P00390	GSR
T35194	DI0238	Lung cancer	[ICD-11: 2C25]	P28562	DUSP1
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH