Compound ID	CDAMM01730
Common name	Andrachcine
IUPAC name	1-[6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
Molecular formula	C₁₅H₂₉NO₂

Experimental data

Retention time	12.23
Adduct	[M+H]+
Actual mz	256.23
Theoretical mz	256.227
Error	11.02
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7226

Identifiers and class information

Inchi key	VTAUDMKQDLSFJI-MLPSCTRZNA-N
Smiles	OC(CC)CC1C=CCC(N1C)CC(O)CCC
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00047002
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85231280
PlantCyc ID
UNPD ID	UNPD194005
Coconut ID	CNP0272197
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)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	255.4
Computed dipole moment(dipole)	2.558
Total solvent accessible surface area (SASA)	579.665
Hydrophobic component of SASA (FOSA)	450.264
Hydrophilic component of SASA (FISA)	68.058
Pie component of the SASA (PISA)	61.343
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1008.59
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5.4
Free energy of solvation of dipole (dip^2/V)	0.0064901
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0131744
Globularity descriptor (glob)	0.839068
Predicted polarizability in cubic angstroms (QPpolrz)	29.017
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.924
Predicted octanol/gas partition coefficient (QPlogPoct)	14.494
Predicted water/gas partition coefficient (QPlogPw)	8.257
Predicted octanol/water partition coefficient (QPlogPo/w)	2.196
Predicted aqueous solubility (QPlogS)	-2.011
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.431
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.155
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	558.997
Predicted brain/blood partition coefficient (QPlogBB)	-0.225
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	291.884
Predicted skin permeability, log Kp (QPlogKp)	-3.756
PM3 calculated ionization potential (IP(ev))	9.146
PM3 calculated electron affinity (EA(eV))	-0.904
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.079
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.975
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)	45.048
Number of nitrogen and oxygen atoms (#NandO)	3
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