Compound ID	CDAMM02297
Common name	(9S,10R)-9,10,5\'-Triacetoxy-11-hydroxyumbelliprenin
IUPAC name	[7-(9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy)-2-oxochromen-5-yl] acetate
Molecular formula	C₃₀H₃₈O₁₀

Experimental data

Retention time	7.51
Adduct	[M+H]+
Actual mz	559.254
Theoretical mz	559.253
Error	1.29
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4174

Identifiers and class information

Inchi key	LMJUZHBREXNVBR-CQUFANKFNA-N
Smiles	O=C1OC2=CC(OCC=C(C)CCC=C(C)CC(OC(=O)C)C(OC(=O)C)C(O)(C)C)=CC(OC(=O)C)=C2C=C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00020029
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162933727
PlantCyc ID
UNPD ID	UNPD196202
Coconut ID	CNP0203729
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	14
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	558.624
Computed dipole moment(dipole)	13.495
Total solvent accessible surface area (SASA)	847.741
Hydrophobic component of SASA (FOSA)	553.346
Hydrophilic component of SASA (FISA)	167.532
Pie component of the SASA (PISA)	126.863
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1705.11
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	10.5
Free energy of solvation of dipole (dip^2/V)	0.106811
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0123859
Globularity descriptor (glob)	0.81421
Predicted polarizability in cubic angstroms (QPpolrz)	54.307
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.171
Predicted octanol/gas partition coefficient (QPlogPoct)	26.627
Predicted water/gas partition coefficient (QPlogPw)	12.48
Predicted octanol/water partition coefficient (QPlogPo/w)	4.544
Predicted aqueous solubility (QPlogS)	-5.341
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.921
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.143
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	255.386
Predicted brain/blood partition coefficient (QPlogBB)	-1.965
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	113.136
Predicted skin permeability, log Kp (QPlogKp)	-2.816
PM3 calculated ionization potential (IP(ev))	9.106
PM3 calculated electron affinity (EA(eV))	0.837
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.517
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	83.679
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)	169.765
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P22001	KCNA3	Voltage-gated potassium channel subunit Kv1.3	T76914	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T76914	DI0198	Idiopathic inflammatory myopathy	[ICD-11: 4A41]	P22001	KCNA3
T76914	DI0351	Psoriasis	[ICD-11: EA90]	P22001	KCNA3
T76914	DI0352	Psoriatic arthritis	[ICD-11: FA21]	P22001	KCNA3