Compound ID	CDAMM02460
Common name	Hydroxypelenolide
IUPAC name	9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
Molecular formula	C₁₅H₂₄O₃

Experimental data

Retention time	9.2
Adduct	[M+H]+
Actual mz	253.18
Theoretical mz	253.18
Error	0.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8189

Identifiers and class information

Inchi key	LAOQYXNUSDEVJK-UITAMQMPNA-N
Smiles	O=C1OC2CC(C)C(O)CC=C(C)CCC2C1C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0036663
KNApSAcK ID	C00012209
FooDB ID	FDB015590
DrugBank ID
ChEBI ID
Pubchem Compound ID	77485999
PlantCyc ID
UNPD ID	UNPD6256
Coconut ID	CNP0305578
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	252.353
Computed dipole moment(dipole)	4.464
Total solvent accessible surface area (SASA)	493.202
Hydrophobic component of SASA (FOSA)	388.501
Hydrophilic component of SASA (FISA)	96.815
Pie component of the SASA (PISA)	7.886
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	874.664
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.7
Free energy of solvation of dipole (dip^2/V)	0.0227817
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0095296
Globularity descriptor (glob)	0.896811
Predicted polarizability in cubic angstroms (QPpolrz)	28.283
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.485
Predicted octanol/gas partition coefficient (QPlogPoct)	13.093
Predicted water/gas partition coefficient (QPlogPw)	7.492
Predicted octanol/water partition coefficient (QPlogPo/w)	2.175
Predicted aqueous solubility (QPlogS)	-3.491
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.22
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.239
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1196.2
Predicted brain/blood partition coefficient (QPlogBB)	-0.299
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	600.41
Predicted skin permeability, log Kp (QPlogKp)	-3.18
PM3 calculated ionization potential (IP(ev))	9.848
PM3 calculated electron affinity (EA(eV))	-0.622
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.086
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	94.765
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)	59.127
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
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1