Compound ID	CDAMM00697
Common name	Dictysine
IUPAC name	12-(hydroxymethyl)-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,12-diol
Molecular formula	C₂₁H₃₃NO₃

Experimental data

Retention time	14.02
Adduct	[M+H]+
Actual mz	348.258
Theoretical mz	348.253
Error	12.7
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.6402

Identifiers and class information

Inchi key	UZVALMFEKMFXEX-ZKSUNULCNA-N
Smiles	OCC1(O)C(O)C23CCC1CC2C45CCCC6(C)CN(C)C5C3CC64
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00024880
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	5259652
PlantCyc ID
UNPD ID	UNPD155956
Coconut ID	CNP0193675
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	347.497
Computed dipole moment(dipole)	3.654
Total solvent accessible surface area (SASA)	561.123
Hydrophobic component of SASA (FOSA)	454.488
Hydrophilic component of SASA (FISA)	106.636
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1063.35
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	6.15
Free energy of solvation of dipole (dip^2/V)	0.0125566
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0189835
Globularity descriptor (glob)	0.897893
Predicted polarizability in cubic angstroms (QPpolrz)	33.833
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.7
Predicted octanol/gas partition coefficient (QPlogPoct)	18.592
Predicted water/gas partition coefficient (QPlogPw)	11.364
Predicted octanol/water partition coefficient (QPlogPo/w)	1.915
Predicted aqueous solubility (QPlogS)	-2.452
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.659
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.91
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	240.755
Predicted brain/blood partition coefficient (QPlogBB)	-0.161
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	117.432
Predicted skin permeability, log Kp (QPlogKp)	-5.163
PM3 calculated ionization potential (IP(ev))	8.627
PM3 calculated electron affinity (EA(eV))	-2.27
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.159
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	80.782
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)	63.798
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
Q99720	SIGMAR1	Sigma opioid receptor	T46360	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T46360	DI0105	Cough	[ICD-11: MD12]	Q99720	SIGMAR1