Compound ID	CDAMM02557
Common name	Staphidine
IUPAC name	5,5\',7,7\'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12\'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]
Molecular formula	C₄₂H₅₈N₂O

Experimental data

Retention time	11.77
Adduct	[M+H]+
Actual mz	607.461
Theoretical mz	607.462
Error	1.77
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7198

Identifiers and class information

Inchi key	MIQIFBIWUBAPTB-KCNLTZRLNA-N
Smiles	O1C2C34C(=CC5C(C3)C25CCC16CC78CCC9C%10(C)CN(C)C%11C8CC6CC7C%119CCC%10)C%12=C(CC4)C%13(C)CN(C)CC(C%12)C%13
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00001668
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:9250
Pubchem Compound ID	431675
PlantCyc ID
UNPD ID
Coconut ID	CNP0112850
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
Number of non-conjugated amine groups (#amine)	2
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)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	606.933
Computed dipole moment(dipole)	1.885
Total solvent accessible surface area (SASA)	879.466
Hydrophobic component of SASA (FOSA)	854.844
Hydrophilic component of SASA (FISA)	6.955
Pie component of the SASA (PISA)	17.667
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1821.54
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.75
Free energy of solvation of dipole (dip^2/V)	0.0019502
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.820172
Predicted polarizability in cubic angstroms (QPpolrz)	66.913
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.967
Predicted octanol/gas partition coefficient (QPlogPoct)	24.634
Predicted water/gas partition coefficient (QPlogPw)	6.682
Predicted octanol/water partition coefficient (QPlogPo/w)	7.784
Predicted aqueous solubility (QPlogS)	-7.957
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.738
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.978
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	529.349
Predicted brain/blood partition coefficient (QPlogBB)	1.292
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	304.444
Predicted skin permeability, log Kp (QPlogKp)	-5.711
PM3 calculated ionization potential (IP(ev))	8.55
PM3 calculated electron affinity (EA(eV))	-0.181
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	2.635
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.356
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)	15.452
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

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