Compound ID	CDAMM02478
Common name	Sinalexin
IUPAC name	4-methoxy-[1,2]thiazolo[5,4-b]indole
Molecular formula	C₁₀H₈N₂OS

Experimental data

Retention time	0.55
Adduct	[M+H]+
Actual mz	205.044
Theoretical mz	205.043
Error	2.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2237

Identifiers and class information

Inchi key	MCKJZUFMGOTAKT-UHFFFAOYSA-N
Smiles	N=1SC2=C(C1)C=3C=CC=CC3N2OC
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0032026
KNApSAcK ID	C00026994
FooDB ID	FDB008725
DrugBank ID
ChEBI ID
Pubchem Compound ID	85760249
PlantCyc ID
UNPD ID	UNPD12668
Coconut ID	CNP0416871
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	204.246
Computed dipole moment(dipole)	4.477
Total solvent accessible surface area (SASA)	397.349
Hydrophobic component of SASA (FOSA)	82.913
Hydrophilic component of SASA (FISA)	52.18
Pie component of the SASA (PISA)	211.847
Weakly polar component of the SASA (WPSA)	50.41
Total solvent accesible volume (volume)	649.446
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.2
Free energy of solvation of dipole (dip^2/V)	0.0308683
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.912755
Predicted polarizability in cubic angstroms (QPpolrz)	21.218
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.621
Predicted octanol/gas partition coefficient (QPlogPoct)	8.815
Predicted water/gas partition coefficient (QPlogPw)	5.42
Predicted octanol/water partition coefficient (QPlogPo/w)	2.159
Predicted aqueous solubility (QPlogS)	-2.128
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.645
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.954
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3170.15
Predicted brain/blood partition coefficient (QPlogBB)	0.209
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3251.67
Predicted skin permeability, log Kp (QPlogKp)	-1.639
PM3 calculated ionization potential (IP(ev))	8.755
PM3 calculated electron affinity (EA(eV))	0.688
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.395
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)	28.191
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