Compound ID	CDAMM00094
Common name	1-cyclohexyl-3-methyl-2-oxatricyclo[5.3.1.0?,?]undecan-9-amine
IUPAC name	1-cyclohexyl-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-amine
Molecular formula	C₁₇H₂₉NO

Experimental data

Retention time	54.94
Adduct	[M+H]+
Actual mz	264.231
Theoretical mz	264.232
Error	2.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1801

Identifiers and class information

Inchi key	XFZBEYXNZXREIM-UHFFFAOYSA-N
Smiles	CC12CCCC3C1C(CC(C3)(O2)C4CCCCC4)N
Superclass	Organoheterocyclic compounds
Class	Oxanes

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	162982250
PlantCyc ID
UNPD ID
Coconut ID	CNP0254528
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	2
Molecular weight (mol_MW)	263.422
Computed dipole moment(dipole)	1.347
Total solvent accessible surface area (SASA)	503.57
Hydrophobic component of SASA (FOSA)	455.967
Hydrophilic component of SASA (FISA)	47.604
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	916.57
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	1.75
Free energy of solvation of dipole (dip^2/V)	0.0019789
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0049147
Globularity descriptor (glob)	0.906183
Predicted polarizability in cubic angstroms (QPpolrz)	29.885
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.761
Predicted octanol/gas partition coefficient (QPlogPoct)	13.012
Predicted water/gas partition coefficient (QPlogPw)	5.687
Predicted octanol/water partition coefficient (QPlogPo/w)	3.184
Predicted aqueous solubility (QPlogS)	-3.149
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.608
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.776
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	873.727
Predicted brain/blood partition coefficient (QPlogBB)	0.515
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	473.003
Predicted skin permeability, log Kp (QPlogKp)	-4.363
PM3 calculated ionization potential (IP(ev))	8.703
PM3 calculated electron affinity (EA(eV))	0.702
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.612
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	28.477
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