Compound ID	CDAMM01629
Common name	(+)-Jussiaeiine D
IUPAC name	9-(hydroxymethyl)-7-(6-methoxypyridin-2-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
Molecular formula	C₁₆H₂₄N₂O₃

Experimental data

Retention time	9.28
Adduct	[M+H]+
Actual mz	293.185
Theoretical mz	293.186
Error	4.35
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4536

Identifiers and class information

Inchi key	WUPLEXBYYUOWQF-LQNFGWCTNA-N
Smiles	OCC1CC(C2=NC(OC)=CC=C2)CN3CC(O)CCC31
Superclass	Alkaloids and derivatives
Class	Lupin alkaloids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00026295
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73880746
PlantCyc ID
UNPD ID	UNPD143382
Coconut ID	CNP0242789
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	292.377
Computed dipole moment(dipole)	1.485
Total solvent accessible surface area (SASA)	521.017
Hydrophobic component of SASA (FOSA)	308.194
Hydrophilic component of SASA (FISA)	83.793
Pie component of the SASA (PISA)	129.03
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	951.015
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.4
Free energy of solvation of dipole (dip^2/V)	0.0023203
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0173717
Globularity descriptor (glob)	0.897645
Predicted polarizability in cubic angstroms (QPpolrz)	30.569
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.198
Predicted octanol/gas partition coefficient (QPlogPoct)	16.042
Predicted water/gas partition coefficient (QPlogPw)	10.771
Predicted octanol/water partition coefficient (QPlogPo/w)	1.598
Predicted aqueous solubility (QPlogS)	-1.802
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.989
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.53
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	396.453
Predicted brain/blood partition coefficient (QPlogBB)	0.028
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	201.336
Predicted skin permeability, log Kp (QPlogKp)	-4.288
PM3 calculated ionization potential (IP(ev))	8.603
PM3 calculated electron affinity (EA(eV))	-0.136
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.119
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	82.803
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)	60.101
Number of nitrogen and oxygen atoms (#NandO)	5
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