Compound ID	CDAMM02089
Common name	2-(1-Naphthyl)acetamide
IUPAC name	2-naphthalen-1-ylacetamide
Molecular formula	C₁₂H₁₁NO

Experimental data

Retention time	9.58
Adduct	[M+NH4]+
Actual mz	203.118
Theoretical mz	203.118
Error	2.35
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5192

Identifiers and class information

Inchi key	XFNJVKMNNVCYEK-UHFFFAOYSA-N
Smiles	O=C(N)CC1=CC=CC=2C=CC=CC21
Superclass	Benzenoids
Class	Naphthalenes

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0032710
KNApSAcK ID
FooDB ID	FDB010671
DrugBank ID
ChEBI ID	CHEBI:81810
Pubchem Compound ID	6861
PlantCyc ID	ALPHA-NAPHTHALENEACE
UNPD ID
Coconut ID	CNP0005380
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)	1
Number of rotatable bonds (#rotor)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	185.225
Computed dipole moment(dipole)	5.331
Total solvent accessible surface area (SASA)	404.773
Hydrophobic component of SASA (FOSA)	37.736
Hydrophilic component of SASA (FISA)	102.469
Pie component of the SASA (PISA)	264.568
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	658.235
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.043172
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0087346
Globularity descriptor (glob)	0.904081
Predicted polarizability in cubic angstroms (QPpolrz)	21.431
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.461
Predicted octanol/gas partition coefficient (QPlogPoct)	11.622
Predicted water/gas partition coefficient (QPlogPw)	10.911
Predicted octanol/water partition coefficient (QPlogPo/w)	1.135
Predicted aqueous solubility (QPlogS)	-1.084
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.862
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.971
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	532.255
Predicted brain/blood partition coefficient (QPlogBB)	-0.393
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	525.4
Predicted skin permeability, log Kp (QPlogKp)	-2.284
PM3 calculated ionization potential (IP(ev))	8.543
PM3 calculated electron affinity (EA(eV))	0.609
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.537
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	82.381
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	37.445
Van der Waals surface area (PSA)	51.79
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
Q99720	SIGMAR1	Sigma opioid receptor	T46360	SEA
P16083	NQO2	Quinone reductase 2	T75498	SEA
Q8IXJ6	SIRT2	NAD-dependent deacetylase sirtuin 2	T83904	SEA
P14555	PLA2G2A	Phospholipase A2 group IIA	T19160	SEA
Q05940	SLC18A2	Synaptic vesicular amine transporter (by homology)	T48873	SEA
P23141	CES1	Acyl coenzyme A:cholesterol acyltransferase	T76369	SEA
P10145	CXCL8	Interleukin-8	T22658	SEA
P15090	FABP4	Fatty acid binding protein adipocyte	T07217	SEA
Q01469	FABP5	Fatty acid binding protein epidermal	T21507	SEA
P62993	GRB2	Growth factor receptor-bound protein 2	T30926	SEA
P16050	ALOX15	Arachidonate 15-lipoxygenase	T16042	SEA
P23946	CMA1	Chymase	T05114	SEA
P53779	MAPK10	c-Jun N-terminal kinase 3	T85421	SEA
P48039	MTNR1A	Melatonin receptor 1A	T97613	SEA
P49286	MTNR1B	Melatonin receptor 1B	T48268	SEA
P00813	ADA	Adenosine deaminase	T03661	SEA
P50579	METAP2	Methionine aminopeptidase 2	T75596	SEA
Q14654	KCNJ11	Sulfonylurea receptor 2, Kir6.2	T00820	SEA
Q08752	PPID	Peptidyl-prolyl cis-trans isomerase D	T52447	SEA
P53582	METAP1	Methionine aminopeptidase 1	T42337	SEA
Q9GZQ6	NPFFR1	Neuropeptide FF receptor 1	T79780	SEA
Q9Y5X5	NPFFR2	Neuropeptide FF receptor 2	T90818	SEA
P09936	UCHL1	Ubiquitin thioesterase L1	T56051	SEA
P17181	IFNAR1	Interferon alpha/beta receptor 1	T95371	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T46360	DI0105	Cough	[ICD-11: MD12]	Q99720	SIGMAR1
T75498	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P16083	NQO2
T83904	DI0365	Retinopathy	[ICD-11: 9B71]	Q8IXJ6	SIRT2
T19160	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P14555	PLA2G2A
T48873	DI0079	Choreiform disorder	[ICD-11: 8A01]	Q05940	SLC18A2
T48873	DI0125	Dissociative neurological symptom disorder	[ICD-11: 6B60]	Q05940	SLC18A2
T48873	DI0129	Dystonic disorder	[ICD-11: 8A02]	Q05940	SLC18A2
T48873	DI0137	Essential hypertension	[ICD-11: BA00]	Q05940	SLC18A2
T48873	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q05940	SLC18A2
T76369	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P23141	CES1
T76369	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P23141	CES1
T22658	DI0324	Pain	[ICD-11: MG30-MG3Z]	P10145	CXCL8
T30926	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P62993	GRB2
T30926	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P62993	GRB2
T30926	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P62993	GRB2
T30926	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	P62993	GRB2
T30926	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	P62993	GRB2
T05114	DI0039	Atopic eczema	[ICD-11: EA80]	P23946	CMA1
T05114	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P23946	CMA1
T05114	DI0169	Gram-positive bacterial infection	[ICD-11: 1B74-1F40]	P23946	CMA1
T05114	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P23946	CMA1
T05114	DI0229	Left ventricular failure	[ICD-11: BD11]	P23946	CMA1
T05114	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P23946	CMA1
T85421	DI0125	Dissociative neurological symptom disorder	[ICD-11: 6B60]	P53779	MAPK10
T97613	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P48039	MTNR1A
T48268	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P49286	MTNR1B
T03661	DI0016	Adaptive immunity immunodeficiency	[ICD-11: 4A01]	P00813	ADA
T03661	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P00813	ADA
T03661	DI0249	Mature B-cell leukaemia	[ICD-11: 2A82]	P00813	ADA
T75596	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P50579	METAP2
T56051	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P09936	UCHL1
T95371	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	P17181	IFNAR1
T95371	DI0321	Ovarian cancer	[ICD-11: 2C73]	P17181	IFNAR1