Compound ID	CDAMM00103
Common name	[(2R,3R,6R)-3-amino-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-oxanyl]methanol
IUPAC name	[(2R,3R,6R)-3-amino-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]oxan-2-yl]methanol
Molecular formula	C₁₃H₂₅N₅O₂

Experimental data

Retention time	20.33
Adduct	[M+H]+
Actual mz	284.207
Theoretical mz	284.208
Error	3.16
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.3371

Identifiers and class information

Inchi key	RSSFQYFOHBQLRO-JKEUNINMNA-N
Smiles	CN(C)CC1=CN(N=N1)CCC2CCC(C(O2)CO)N
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

Tinospora sinensis (Lour.) Merr.

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:117917
Pubchem Compound ID	54639428
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	2
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)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	283.373
Computed dipole moment(dipole)	4.32
Total solvent accessible surface area (SASA)	586.451
Hydrophobic component of SASA (FOSA)	403.229
Hydrophilic component of SASA (FISA)	148.86
Pie component of the SASA (PISA)	34.362
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1016.1
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	8.9
Free energy of solvation of dipole (dip^2/V)	0.0183652
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0262857
Globularity descriptor (glob)	0.833472
Predicted polarizability in cubic angstroms (QPpolrz)	29.702
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.59
Predicted octanol/gas partition coefficient (QPlogPoct)	18.613
Predicted water/gas partition coefficient (QPlogPw)	13.772
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.188
Predicted aqueous solubility (QPlogS)	-0.352
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.081
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.843
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	23.882
Predicted brain/blood partition coefficient (QPlogBB)	-0.55
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10.69
Predicted skin permeability, log Kp (QPlogKp)	-7.499
PM3 calculated ionization potential (IP(ev))	8.99
PM3 calculated electron affinity (EA(eV))	0.061
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.567
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	50.51
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)	94.215
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
Q9UMJ8	GBA1	Lysosomal acid glucosylceramidase	T63243	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T63243	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q9UMJ8	GBA1