Compound ID	CDAMM02186
Common name	Spicaledonine
IUPAC name	(2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl) 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
Molecular formula	C₃₇H₄₉NO₁₀

Experimental data

Retention time	0.42
Adduct	[M+K]+
Actual mz	706.299
Theoretical mz	706.299
Error	0.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4246

Identifiers and class information

Inchi key	XYWMVQVOXQGCCB-UHFFFAOYNA-N
Smiles	O=C(OC1C(OC(=O)C)C23C(C(=O)CC(C(OC(=O)C)C42C(=C)C(OC(=O)C(O)C(C=5C=CC=CC5)N(C)C)CCC14C)C3(C)C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00049518
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14446182
PlantCyc ID
UNPD ID	UNPD154250
Coconut ID	CNP0260005
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)	9
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	667.795
Computed dipole moment(dipole)	3.542
Total solvent accessible surface area (SASA)	883.591
Hydrophobic component of SASA (FOSA)	585.062
Hydrophilic component of SASA (FISA)	158.894
Pie component of the SASA (PISA)	139.634
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1893.5
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	13.7
Free energy of solvation of dipole (dip^2/V)	0.006624
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0155049
Globularity descriptor (glob)	0.837703
Predicted polarizability in cubic angstroms (QPpolrz)	65.178
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.582
Predicted octanol/gas partition coefficient (QPlogPoct)	31.161
Predicted water/gas partition coefficient (QPlogPw)	16.85
Predicted octanol/water partition coefficient (QPlogPo/w)	3.901
Predicted aqueous solubility (QPlogS)	-4.251
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.566
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.55
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	76.914
Predicted brain/blood partition coefficient (QPlogBB)	-1.09
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	34.208
Predicted skin permeability, log Kp (QPlogKp)	-5.155
PM3 calculated ionization potential (IP(ev))	9.124
PM3 calculated electron affinity (EA(eV))	-0.256
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.556
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	57.626
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)	170.927
Number of nitrogen and oxygen atoms (#NandO)	11
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