Compound ID	CDAMM01040
Common name	Heliotrine N-oxide
IUPAC name	(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
Molecular formula	C₁₆H₂₇NO₆

Experimental data

Retention time	15.76
Adduct	[2M+Na]+
Actual mz	681.355
Theoretical mz	681.357
Error	3.4
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2493

Identifiers and class information

Class
Inchi key	QSTHEUSPIBEICI-UHFFFAOYNA-N
Smiles	O=C(OCC1=CCN2(=O)CCC(O)C12)C(O)(C(OC)C)C(C)C
Superclass	Alkaloids and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00026201
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	3756345
PlantCyc ID
UNPD ID	UNPD153084
Coconut ID	CNP0106862
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
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)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	329.392
Computed dipole moment(dipole)	8.928
Total solvent accessible surface area (SASA)	557.59
Hydrophobic component of SASA (FOSA)	444.671
Hydrophilic component of SASA (FISA)	77.028
Pie component of the SASA (PISA)	35.891
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1058.29
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	9.15
Free energy of solvation of dipole (dip^2/V)	0.0753237
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0232071
Globularity descriptor (glob)	0.900712
Predicted polarizability in cubic angstroms (QPpolrz)	31.405
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.484
Predicted octanol/gas partition coefficient (QPlogPoct)	18.551
Predicted water/gas partition coefficient (QPlogPw)	12.006
Predicted octanol/water partition coefficient (QPlogPo/w)	1.682
Predicted aqueous solubility (QPlogS)	-0.207
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.467
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.31
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1842.65
Predicted brain/blood partition coefficient (QPlogBB)	-0.552
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	957.771
Predicted skin permeability, log Kp (QPlogKp)	-2.045
PM3 calculated ionization potential (IP(ev))	9.448
PM3 calculated electron affinity (EA(eV))	-0.155
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.46
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.239
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)	85.348
Number of nitrogen and oxygen atoms (#NandO)	7
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