Compound ID	CDAMM02482
Common name	Methoxybrassenin A
IUPAC name	N-[(1-methoxyindol-3-yl)methyl]-1,1-bis(methylsulfanyl)methanimine
Molecular formula	C₁₃H₁₆N₂OS₂

Experimental data

Retention time	14.44
Adduct	[M+H]+
Actual mz	281.078
Theoretical mz	281.077
Error	0.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4052

Identifiers and class information

Inchi key	GQIAOJZSWXEICD-UHFFFAOYSA-N
Smiles	N(=C(SC)SC)CC1=CN(OC)C=2C=CC=CC21
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0038635
KNApSAcK ID
FooDB ID	FDB018030
DrugBank ID
ChEBI ID
Pubchem Compound ID	101618767
PlantCyc ID
UNPD ID	UNPD145340
Coconut ID	CNP0273436
LipidMAPS ID
NANPDB ID

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)	6
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	280.402
Computed dipole moment(dipole)	2.45
Total solvent accessible surface area (SASA)	549.409
Hydrophobic component of SASA (FOSA)	280.772
Hydrophilic component of SASA (FISA)	28.78
Pie component of the SASA (PISA)	177.393
Weakly polar component of the SASA (WPSA)	62.464
Total solvent accesible volume (volume)	936.427
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.2
Free energy of solvation of dipole (dip^2/V)	0.0064106
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.84253
Predicted polarizability in cubic angstroms (QPpolrz)	29.163
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.752
Predicted octanol/gas partition coefficient (QPlogPoct)	10.846
Predicted water/gas partition coefficient (QPlogPw)	4.294
Predicted octanol/water partition coefficient (QPlogPo/w)	3.566
Predicted aqueous solubility (QPlogS)	-3.029
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.035
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.652
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1317.89
Predicted brain/blood partition coefficient (QPlogBB)	0.483
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1621.74
Predicted skin permeability, log Kp (QPlogKp)	-2.912
PM3 calculated ionization potential (IP(ev))	8.239
PM3 calculated electron affinity (EA(eV))	0.664
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.226
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)	31.798
Number of nitrogen and oxygen atoms (#NandO)	3
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