Compound ID	CDAMM02296
Common name	Aglatenin
IUPAC name	4-(3-methylsulfanylprop-2-enoylamino)butyl 3-methylsulfanylprop-2-enoate
Molecular formula	C₁₂H₁₉NO₃S₂

Experimental data

Retention time	0.53
Adduct	[M+NH4]+
Actual mz	307.115
Theoretical mz	307.115
Error	1.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4794

Identifiers and class information

Inchi key	GVFWUEUUBBYYPB-NXZHAISVSA-N
Smiles	O=C(OCCCCNC(=O)C=CSC)C=CSC
Superclass	Organic acids and derivatives
Class	Vinylogous thioesters

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00033618
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162931975
PlantCyc ID
UNPD ID	UNPD126526
Coconut ID	CNP0201981
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	9
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	289.407
Computed dipole moment(dipole)	4.23
Total solvent accessible surface area (SASA)	634.347
Hydrophobic component of SASA (FOSA)	396.853
Hydrophilic component of SASA (FISA)	98.794
Pie component of the SASA (PISA)	46.908
Weakly polar component of the SASA (WPSA)	91.792
Total solvent accesible volume (volume)	1043.6
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0171468
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0086703
Globularity descriptor (glob)	0.78438
Predicted polarizability in cubic angstroms (QPpolrz)	30.28
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.75
Predicted octanol/gas partition coefficient (QPlogPoct)	14.071
Predicted water/gas partition coefficient (QPlogPw)	7.166
Predicted octanol/water partition coefficient (QPlogPo/w)	3.231
Predicted aqueous solubility (QPlogS)	-4.758
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.928
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.245
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1145.62
Predicted brain/blood partition coefficient (QPlogBB)	-0.824
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1823.91
Predicted skin permeability, log Kp (QPlogKp)	-2.311
PM3 calculated ionization potential (IP(ev))	9.011
PM3 calculated electron affinity (EA(eV))	0.508
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.015
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	72.506
Number of nitrogen and oxygen atoms (#NandO)	4
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names