Compound ID	CDAMM00016
Common name	Octodrine
IUPAC name	6-methylheptan-2-amine
Molecular formula	C₈H₁₉N

Experimental data

Retention time	24.55
Adduct	[M+H]+
Actual mz	130.159
Theoretical mz	130.159
Error	2.91
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5133

Identifiers and class information

Inchi key	QNIVIMYXGGFTAK-UHFFFAOYNA-N
Smiles	CC(C)CCCC(C)N
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds

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	CHEBI:134758
Pubchem Compound ID	10982
PlantCyc ID
UNPD ID
Coconut ID	CNP0402006
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	129.245
Computed dipole moment(dipole)	1.317
Total solvent accessible surface area (SASA)	402.633
Hydrophobic component of SASA (FOSA)	352.496
Hydrophilic component of SASA (FISA)	50.137
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	638.86
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	1
Free energy of solvation of dipole (dip^2/V)	0.0027143
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0035124
Globularity descriptor (glob)	0.890962
Predicted polarizability in cubic angstroms (QPpolrz)	16.203
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.909
Predicted octanol/gas partition coefficient (QPlogPoct)	7.607
Predicted water/gas partition coefficient (QPlogPw)	3.84
Predicted octanol/water partition coefficient (QPlogPo/w)	1.658
Predicted aqueous solubility (QPlogS)	-0.838
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.162
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.022
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	826.699
Predicted brain/blood partition coefficient (QPlogBB)	0.24
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	445.545
Predicted skin permeability, log Kp (QPlogKp)	-4.026
PM3 calculated ionization potential (IP(ev))	9.311
PM3 calculated electron affinity (EA(eV))	-2.799
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.225
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.869
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)	25.716
Number of nitrogen and oxygen atoms (#NandO)	1
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