Compound ID	CDAMM02176
Common name	Spiradine D
IUPAC name	5-methyl-15-methylidene-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosan-19-one
Molecular formula	C₂₂H₂₉NO₂

Experimental data

Retention time	15.37
Adduct	[M+H]+
Actual mz	340.227
Theoretical mz	340.227
Error	0.07
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3325

Identifiers and class information

Inchi key	VSYXNSKUYBOAQW-UHFFFAOYNA-N
Smiles	O=C1CC23CC(=C)C4CC3C5N6CCOC6C7(C)CCCC5(C17)C2C4
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00024964
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	12442944
PlantCyc ID
UNPD ID	UNPD133746
Coconut ID	CNP0215286
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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	339.477
Computed dipole moment(dipole)	4.998
Total solvent accessible surface area (SASA)	549.555
Hydrophobic component of SASA (FOSA)	482.747
Hydrophilic component of SASA (FISA)	36.774
Pie component of the SASA (PISA)	30.034
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1038.15
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.0240656
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.902252
Predicted polarizability in cubic angstroms (QPpolrz)	35.68
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.531
Predicted octanol/gas partition coefficient (QPlogPoct)	14.63
Predicted water/gas partition coefficient (QPlogPw)	7.111
Predicted octanol/water partition coefficient (QPlogPo/w)	2.546
Predicted aqueous solubility (QPlogS)	-2.427
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.743
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.983
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1106.8
Predicted brain/blood partition coefficient (QPlogBB)	0.661
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	610.751
Predicted skin permeability, log Kp (QPlogKp)	-4.154
PM3 calculated ionization potential (IP(ev))	8.977
PM3 calculated electron affinity (EA(eV))	-0.796
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.107
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	96.335
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)	38.377
Number of nitrogen and oxygen atoms (#NandO)	3
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