Compound ID	CDAMM00767
Common name	(+)-Melonine
IUPAC name	15-ethyl-2,11-diazapentacyclo[9.6.2.01,9.03,8.010,15]nonadeca-3,5,7-triene
Molecular formula	C₁₉H₂₆N₂

Experimental data

Retention time	14.67
Adduct	[M+H]+
Actual mz	283.213
Theoretical mz	283.217
Error	14.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8002

Identifiers and class information

Inchi key	NEDKGJGWOHMJIS-PYLICGHINA-N
Smiles	C=1C=CC2=C(C1)NC34CCN5CCCC(CC)(CC3)C5C24
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00024471
FooDB ID	FDB005271
DrugBank ID
ChEBI ID
Pubchem Compound ID	157009910
PlantCyc ID
UNPD ID	UNPD208738
Coconut ID	CNP0172407
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	2
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)	2
Molecular weight (mol_MW)	282.428
Computed dipole moment(dipole)	2.057
Total solvent accessible surface area (SASA)	512.641
Hydrophobic component of SASA (FOSA)	336.375
Hydrophilic component of SASA (FISA)	21.174
Pie component of the SASA (PISA)	155.091
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	932.218
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0045385
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0058521
Globularity descriptor (glob)	0.900251
Predicted polarizability in cubic angstroms (QPpolrz)	31.992
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.552
Predicted octanol/gas partition coefficient (QPlogPoct)	13.114
Predicted water/gas partition coefficient (QPlogPw)	6.351
Predicted octanol/water partition coefficient (QPlogPo/w)	2.857
Predicted aqueous solubility (QPlogS)	-1.943
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.064
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.338
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	388.064
Predicted brain/blood partition coefficient (QPlogBB)	1.126
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	217.652
Predicted skin permeability, log Kp (QPlogKp)	-5.393
PM3 calculated ionization potential (IP(ev))	8.386
PM3 calculated electron affinity (EA(eV))	-0.462
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.548
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.008
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)	18.856
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
P14416	DRD2	Dopamine D2 receptor	T67162	SwissTargetPrediction
P28223	HTR2A	Serotonin 2a (5-HT2a) receptor	T32060	SwissTargetPrediction
P28335	HTR2C	Serotonin 2c (5-HT2c) receptor	T83813	SwissTargetPrediction
P35367	HRH1	Histamine H1 receptor	T77913	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T67162	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P14416	DRD2
T67162	DI0025	Alzheimer disease	[ICD-11: 8A20]	P14416	DRD2
T67162	DI0037	Asthma	[ICD-11: CA23]	P14416	DRD2
T67162	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P14416	DRD2
T67162	DI0051	Bipolar disorder	[ICD-11: 6A60]	P14416	DRD2
T67162	DI0063	Breathing abnormality	[ICD-11: MD11]	P14416	DRD2
T67162	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P14416	DRD2
T67162	DI0073	Cerebral ischaemia	[ICD-11: 8B1Z]	P14416	DRD2
T67162	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P14416	DRD2
T67162	DI0124	Digestive system disease	[ICD-11: DE2Z]	P14416	DRD2
T67162	DI0137	Essential hypertension	[ICD-11: BA00]	P14416	DRD2
T67162	DI0142	Faecal incontinence	[ICD-11: ME07]	P14416	DRD2
T67162	DI0156	Gangrene	[ICD-11: MC85]	P14416	DRD2
T67162	DI0166	Glaucoma	[ICD-11: 9C61]	P14416	DRD2
T67162	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P14416	DRD2
T67162	DI0185	Hyperaemia	[ICD-11: 9A61-9B7Y]	P14416	DRD2
T67162	DI0190	Hypertension	[ICD-11: BA00-BA04]	P14416	DRD2
T67162	DI0196	Hypotension	[ICD-11: BA20-BA21]	P14416	DRD2
T67162	DI0205	Inborn porphyrin/heme metabolism error	[ICD-11: 5C58]	P14416	DRD2
T67162	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P14416	DRD2
T67162	DI0222	Itching	[ICD-11: 1F28-1G07]	P14416	DRD2
T67162	DI0264	Migraine	[ICD-11: 8A80]	P14416	DRD2
T67162	DI0293	Nausea/vomiting	[ICD-11: MD90]	P14416	DRD2
T67162	DI0324	Pain	[ICD-11: MG30-MG3Z]	P14416	DRD2
T67162	DI0331	Parkinsonism	[ICD-11: 8A00]	P14416	DRD2
T67162	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P14416	DRD2
T67162	DI0340	Postpartum haemorrhage	[ICD-11: JA43]	P14416	DRD2
T67162	DI0354	Psychotic disorder	[ICD-11: 6A20-6A25]	P14416	DRD2
T67162	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P14416	DRD2
T67162	DI0370	Schizophrenia	[ICD-11: 6A20]	P14416	DRD2
T67162	DI0396	Substance abuse	[ICD-11: 6C40]	P14416	DRD2
T67162	DI0408	Thyrotoxicosis	[ICD-11: 5A02]	P14416	DRD2
T67162	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P14416	DRD2
T32060	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P28223	HTR2A
T32060	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	P28223	HTR2A
T32060	DI0073	Cerebral ischaemia	[ICD-11: 8B1Z]	P28223	HTR2A
T32060	DI0270	Mood disorder	[ICD-11: 6A60-6E23]	P28223	HTR2A
T32060	DI0331	Parkinsonism	[ICD-11: 8A00]	P28223	HTR2A
T32060	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P28223	HTR2A
T32060	DI0370	Schizophrenia	[ICD-11: 6A20]	P28223	HTR2A
T83813	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P28335	HTR2C
T83813	DI0264	Migraine	[ICD-11: 8A80]	P28335	HTR2C
T83813	DI0308	Obesity	[ICD-11: 5B80-5B81]	P28335	HTR2C
T83813	DI0324	Pain	[ICD-11: MG30-MG3Z]	P28335	HTR2C
T83813	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P28335	HTR2C
T77913	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P35367	HRH1
T77913	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	P35367	HRH1
T77913	DI0063	Breathing abnormality	[ICD-11: MD11]	P35367	HRH1
T77913	DI0099	Conjunctiva disorder	[ICD-11: 9A60]	P35367	HRH1
T77913	DI0105	Cough	[ICD-11: MD12]	P35367	HRH1
T77913	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P35367	HRH1
T77913	DI0136	Episodic vestibular syndrome	[ICD-11: AB31]	P35367	HRH1
T77913	DI0173	Headache	[ICD-11: 8A80-8A84]	P35367	HRH1
T77913	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P35367	HRH1
T77913	DI0272	Morning sickness disorder	[ICD-11: SC00]	P35367	HRH1
T77913	DI0292	Nasopharyngitis	[ICD-11: CA00]	P35367	HRH1
T77913	DI0293	Nausea/vomiting	[ICD-11: MD90]	P35367	HRH1
T77913	DI0331	Parkinsonism	[ICD-11: 8A00]	P35367	HRH1
T77913	DI0349	Pruritus	[ICD-11: EC90]	P35367	HRH1
T77913	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P35367	HRH1
T77913	DI0388	Sleep-wake disorder	[ICD-11: 7A00-7B2Z]	P35367	HRH1
T77913	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	P35367	HRH1