Compound ID	CDAMM02454
Common name	(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one
IUPAC name	4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
Molecular formula	C₁₃H₂₂O₄

Experimental data

Retention time	8.55
Adduct	[M+H]+
Actual mz	243.159
Theoretical mz	243.159
Error	1.96
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5897

Identifiers and class information

Inchi key	QASOACWKTAXFSE-AATRIKPKNA-N
Smiles	O=C(C=CC1(O)C(O)(C)CC(O)CC1(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0038736
KNApSAcK ID
FooDB ID	FDB018147
DrugBank ID
ChEBI ID
Pubchem Compound ID	75614573
PlantCyc ID
UNPD ID	UNPD195069
Coconut ID	CNP0302253
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	242.314
Computed dipole moment(dipole)	7.416
Total solvent accessible surface area (SASA)	479.601
Hydrophobic component of SASA (FOSA)	357.977
Hydrophilic component of SASA (FISA)	120.696
Pie component of the SASA (PISA)	0.927
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	838.156
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5.2
Free energy of solvation of dipole (dip^2/V)	0.0656174
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0187795
Globularity descriptor (glob)	0.8964
Predicted polarizability in cubic angstroms (QPpolrz)	24.187
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.705
Predicted octanol/gas partition coefficient (QPlogPoct)	15.386
Predicted water/gas partition coefficient (QPlogPw)	10.113
Predicted octanol/water partition coefficient (QPlogPo/w)	1.33
Predicted aqueous solubility (QPlogS)	-2.441
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.072
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.213
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	710.136
Predicted brain/blood partition coefficient (QPlogBB)	-0.739
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	341.718
Predicted skin permeability, log Kp (QPlogKp)	-3.261
PM3 calculated ionization potential (IP(ev))	10.118
PM3 calculated electron affinity (EA(eV))	-0.033
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.292
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.766
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)	78.179
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
Q9NS86	LANCL2	LanC-like protein 2	T63207	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T63207	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9NS86	LANCL2
T63207	DI0419	Ulcerative colitis	[ICD-11: DD71]	Q9NS86	LANCL2