Compound ID	CDAMM00013
Common name	Nor-psi-tropine
IUPAC name	8-azabicyclo[3.2.1]octan-3-ol
Molecular formula	C₇H₁₃NO

Experimental data

Retention time	6.9
Adduct	[M+H]+
Actual mz	128.106
Theoretical mz	128.107
Error	4.6
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5015

Identifiers and class information

Inchi key	YYMCYJLIYNNOMK-UHFFFAOYNA-N
Smiles	C1CC2CC(CC1N2)O
Superclass	Alkaloids and derivatives
Class	Tropane alkaloids

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0031667
KNApSAcK ID
FooDB ID	FDB008327
DrugBank ID
ChEBI ID
Pubchem Compound ID	68147
PlantCyc ID
UNPD ID	UNPD121685
Coconut ID	CNP0341524
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	127.186
Computed dipole moment(dipole)	1.268
Total solvent accessible surface area (SASA)	325.258
Hydrophobic component of SASA (FOSA)	247.566
Hydrophilic component of SASA (FISA)	77.692
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	505.418
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.2
Free energy of solvation of dipole (dip^2/V)	0.003179
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0139135
Globularity descriptor (glob)	0.943417
Predicted polarizability in cubic angstroms (QPpolrz)	13.431
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.191
Predicted octanol/gas partition coefficient (QPlogPoct)	8.197
Predicted water/gas partition coefficient (QPlogPw)	6.891
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.013
Predicted aqueous solubility (QPlogS)	0.089
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.271
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.174
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	452.943
Predicted brain/blood partition coefficient (QPlogBB)	0.32
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	232.516
Predicted skin permeability, log Kp (QPlogKp)	-4.918
PM3 calculated ionization potential (IP(ev))	9.464
PM3 calculated electron affinity (EA(eV))	-2.662
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.579
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	74.406
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)	38.354
Number of nitrogen and oxygen atoms (#NandO)	2
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