Compound ID	CDAMM01141
Common name	Grandisine G
IUPAC name	methyl 2-[6-(1,2,3,5,6,8a-hexahydroindolizin-8-yl)-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate
Molecular formula	C₁₇H₂₆N₂O₂

Experimental data

Retention time	12.61
Adduct	[M+H]+
Actual mz	291.203
Theoretical mz	291.206
Error	11.59
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2376

Identifiers and class information

Inchi key	FOKUWLHFPJKDKM-KQLWUJBCNA-N
Smiles	O=C(OC)CC1N=C(C2=CCCN3CCCC23)CC(C)C1
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00041573
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	56669538
PlantCyc ID
UNPD ID	UNPD159658
Coconut ID	CNP0240940
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	290.405
Computed dipole moment(dipole)	2.882
Total solvent accessible surface area (SASA)	612.549
Hydrophobic component of SASA (FOSA)	503.367
Hydrophilic component of SASA (FISA)	67.283
Pie component of the SASA (PISA)	41.899
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1061.84
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0078195
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.82173
Predicted polarizability in cubic angstroms (QPpolrz)	35.457
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.814
Predicted octanol/gas partition coefficient (QPlogPoct)	13.253
Predicted water/gas partition coefficient (QPlogPw)	5.435
Predicted octanol/water partition coefficient (QPlogPo/w)	3.331
Predicted aqueous solubility (QPlogS)	-4.186
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.653
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.343
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	568.534
Predicted brain/blood partition coefficient (QPlogBB)	0.177
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	297.27
Predicted skin permeability, log Kp (QPlogKp)	-4.483
PM3 calculated ionization potential (IP(ev))	7.977
PM3 calculated electron affinity (EA(eV))	-0.498
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.546
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.754
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)	53.826
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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