Compound ID	CDAMM02366
Common name	Paucine
IUPAC name	N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
Molecular formula	C₁₃H₁₈N₂O₃

Experimental data

Retention time	1.18
Adduct	[M+K]+
Actual mz	289.095
Theoretical mz	289.095
Error	0.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6844

Identifiers and class information

Inchi key	KTZNZCYTXQYEHT-XQRVVYSFSA-N
Smiles	OC(=NCCCCN)C=CC1=CC=C(O)C(O)=C1
Superclass	Benzenoids
Class	Phenols

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0029876
KNApSAcK ID	C00002719
FooDB ID	FDB001105
DrugBank ID
ChEBI ID	CHEBI:17417
Pubchem Compound ID	439877
PlantCyc ID
UNPD ID	UNPD143436
Coconut ID	CNP0248840
LipidMAPS ID
NANPDB ID	NANPDB_3810

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
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)	10
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	250.297
Computed dipole moment(dipole)	3.209
Total solvent accessible surface area (SASA)	553.657
Hydrophobic component of SASA (FOSA)	184.241
Hydrophilic component of SASA (FISA)	221.37
Pie component of the SASA (PISA)	148.046
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	904.254
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0113858
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0201936
Globularity descriptor (glob)	0.816804
Predicted polarizability in cubic angstroms (QPpolrz)	25.027
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.19
Predicted octanol/gas partition coefficient (QPlogPoct)	18.082
Predicted water/gas partition coefficient (QPlogPw)	13.606
Predicted octanol/water partition coefficient (QPlogPo/w)	0.27
Predicted aqueous solubility (QPlogS)	-1.254
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.446
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.928
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	19.658
Predicted brain/blood partition coefficient (QPlogBB)	-1.853
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7.83
Predicted skin permeability, log Kp (QPlogKp)	-6.18
PM3 calculated ionization potential (IP(ev))	8.921
PM3 calculated electron affinity (EA(eV))	0.694
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.567
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	51.678
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)	110.292
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P02766	TTR	Transthyretin	T86462	SEA
P05067	APP	Beta amyloid A4 protein	T87024	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P14780	MMP9	Matrix metalloproteinase 9	T54156	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
Q09472	EP300	Histone acetyltransferase p300	T25956	SEA
P10636	MAPT	Microtubule-associated protein tau	T45593	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
P10809	HSPD1	Mitochondrial matrix protein P1	T11283	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T87024	DI0025	Alzheimer disease	[ICD-11: 8A20]	P05067	APP
T87024	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P05067	APP
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T54156	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P14780	MMP9
T54156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P14780	MMP9
T54156	DI0395	Stomach cancer	[ICD-11: 2B72]	P14780	MMP9
T54156	DI0419	Ulcerative colitis	[ICD-11: DD71]	P14780	MMP9
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T25956	DI0346	Prostate cancer	[ICD-11: 2C82]	Q09472	EP300
T25956	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q09472	EP300
T45593	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10636	MAPT
T45593	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10636	MAPT
T45593	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	P10636	MAPT
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2
T11283	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P10809	HSPD1