Compound ID	CDAMM00162
Common name	2-hydroxy-4-(2,3,4,5-tetrahydroxypentyl)-1H,2H,4H,5H,6H,7H,8H-imidazo[4,5-g]pteridine-6,8-dione
IUPAC name	cyclohexyl-[cyclohexyl(sulfo)amino]sulfamic acid
Molecular formula	C₁₂H₁₆N₆O₇

Experimental data

Retention time	30.21
Adduct	[M+NH4]+
Actual mz	374.142
Theoretical mz	374.141
Error	0.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1169

Identifiers and class information

Inchi key	NLJFSFDRXFZAKO-FEFKIEGLNA-N
Smiles	C1CCC(CC1)N(N(C2CCCCC2)S(=O)(=O)O)S(=O)(=O)O
Superclass	Organoheterocyclic compounds
Class	Sulfamic acid derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	53791447
PlantCyc ID
UNPD ID	UNPD27253
Coconut ID	CNP0168800
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	356.451
Computed dipole moment(dipole)	5.654
Total solvent accessible surface area (SASA)	536.31
Hydrophobic component of SASA (FOSA)	343.612
Hydrophilic component of SASA (FISA)	189.663
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	3.035
Total solvent accesible volume (volume)	984.955
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	9
Free energy of solvation of dipole (dip^2/V)	0.0324562
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0237324
Globularity descriptor (glob)	0.892674
Predicted polarizability in cubic angstroms (QPpolrz)	28.769
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.344
Predicted octanol/gas partition coefficient (QPlogPoct)	17.457
Predicted water/gas partition coefficient (QPlogPw)	12.551
Predicted octanol/water partition coefficient (QPlogPo/w)	1.521
Predicted aqueous solubility (QPlogS)	-2.111
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.874
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.346
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	10.105
Predicted brain/blood partition coefficient (QPlogBB)	-1.438
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.794
Predicted skin permeability, log Kp (QPlogKp)	-4.343
PM3 calculated ionization potential (IP(ev))	9.853
PM3 calculated electron affinity (EA(eV))	0.62
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.89
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	53.831
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)	115.378
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P07327	ADH1A	Alcohol dehydrogenase alpha chain	T65570	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T65570	DI0139	Exposure to noxious substances harmful effect	[ICD-11: NE61]	P07327	ADH1A