Compound ID	CDAMM00101
Common name	3-{4-[6-(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol
IUPAC name	3-[4-[6-(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-yl]triazol-1-yl]propane-1,2-diol
Molecular formula	C₁₃H₂₂N₄O₃

Experimental data

Retention time	23.36
Adduct	[M+H]+
Actual mz	283.176
Theoretical mz	283.177
Error	0.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8947

Identifiers and class information

Inchi key	ZBGVPRLOPLTUFH-UHFFFAOYSA-N
Smiles	C1CN2CC(C1CC2CO)C3=CN(N=N3)CC(CO)O
Superclass	Organoheterocyclic compounds
Class	Quinuclidines

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	163060255
PlantCyc ID
UNPD ID
Coconut ID	CNP0349273
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	282.342
Computed dipole moment(dipole)	6.626
Total solvent accessible surface area (SASA)	528.33
Hydrophobic component of SASA (FOSA)	328.35
Hydrophilic component of SASA (FISA)	182.876
Pie component of the SASA (PISA)	17.104
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	926.447
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.6
Free energy of solvation of dipole (dip^2/V)	0.0473925
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0314722
Globularity descriptor (glob)	0.869909
Predicted polarizability in cubic angstroms (QPpolrz)	26.591
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.963
Predicted octanol/gas partition coefficient (QPlogPoct)	18.569
Predicted water/gas partition coefficient (QPlogPw)	14.656
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.612
Predicted aqueous solubility (QPlogS)	-0.785
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.721
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.445
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	45.561
Predicted brain/blood partition coefficient (QPlogBB)	-1.071
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.423
Predicted skin permeability, log Kp (QPlogKp)	-6.22
PM3 calculated ionization potential (IP(ev))	9.397
PM3 calculated electron affinity (EA(eV))	0.103
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.747
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	53.046
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)	104.13
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names