Compound ID	CDAMM00445
Common name	Niazidin
IUPAC name	O-cyano N-[[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]methyl]carbamothioate
Molecular formula	C₁₅H₁₈N₂O₆S

Experimental data

Retention time	14.92
Adduct	[M+H]+
Actual mz	355.094
Theoretical mz	355.096
Error	7.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.0166

Identifiers and class information

Inchi key	NYQKSLDPYVPTRT-UHFFFAOYNA-N
Smiles	N#COC(S)=NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Centella asiatica (L.) Urban

External sources

HMDB ID	HMDB0031981
KNApSAcK ID
FooDB ID	FDB008674
DrugBank ID
ChEBI ID
Pubchem Compound ID	73103389
PlantCyc ID
UNPD ID	UNPD142322
Coconut ID	CNP0289038
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	10
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	354.377
Computed dipole moment(dipole)	6.13
Total solvent accessible surface area (SASA)	623.409
Hydrophobic component of SASA (FOSA)	192.12
Hydrophilic component of SASA (FISA)	220.743
Pie component of the SASA (PISA)	140.681
Weakly polar component of the SASA (WPSA)	69.865
Total solvent accesible volume (volume)	1076.08
Number of hydrogen bond donors (donorHB)	3.8
Number of hydrogen bond acceptors (accptHB)	10.55
Free energy of solvation of dipole (dip^2/V)	0.0349253
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0329892
Globularity descriptor (glob)	0.814622
Predicted polarizability in cubic angstroms (QPpolrz)	31.833
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.081
Predicted octanol/gas partition coefficient (QPlogPoct)	22.395
Predicted water/gas partition coefficient (QPlogPw)	17.453
Predicted octanol/water partition coefficient (QPlogPo/w)	0.405
Predicted aqueous solubility (QPlogS)	-2.955
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.742
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.203
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	79.909
Predicted brain/blood partition coefficient (QPlogBB)	-2.085
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	77.787
Predicted skin permeability, log Kp (QPlogKp)	-4.132
PM3 calculated ionization potential (IP(ev))	9.399
PM3 calculated electron affinity (EA(eV))	1.634
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.776
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.369
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)	133.708
Number of nitrogen and oxygen atoms (#NandO)	8
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
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names