Compound ID	CDAMM02227
Common name	(8alpha,10beta,11beta)-3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide
IUPAC name	6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
Molecular formula	C₁₃H₂₀O₃

Experimental data

Retention time	8.78
Adduct	[M+H]+
Actual mz	225.148
Theoretical mz	225.148
Error	1.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2775

Identifiers and class information

Inchi key	MOXJTUNOIGNZKZ-UHFFFAOYNA-N
Smiles	O=C1OC2CC(C(=CCC2C1C)CCO)C
Superclass	Organoheterocyclic compounds
Class	Lactones

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0037244
KNApSAcK ID	C00037865
FooDB ID	FDB016255
DrugBank ID
ChEBI ID
Pubchem Compound ID	73232471
PlantCyc ID
UNPD ID	UNPD144534
Coconut ID	CNP0272338
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	224.299
Computed dipole moment(dipole)	7.12
Total solvent accessible surface area (SASA)	452.044
Hydrophobic component of SASA (FOSA)	343.674
Hydrophilic component of SASA (FISA)	104.312
Pie component of the SASA (PISA)	4.058
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	786.909
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.7
Free energy of solvation of dipole (dip^2/V)	0.0644219
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0103972
Globularity descriptor (glob)	0.911873
Predicted polarizability in cubic angstroms (QPpolrz)	23.451
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.768
Predicted octanol/gas partition coefficient (QPlogPoct)	11.95
Predicted water/gas partition coefficient (QPlogPw)	6.976
Predicted octanol/water partition coefficient (QPlogPo/w)	1.584
Predicted aqueous solubility (QPlogS)	-2.472
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.875
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.977
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1015.57
Predicted brain/blood partition coefficient (QPlogBB)	-0.454
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	503.042
Predicted skin permeability, log Kp (QPlogKp)	-3.14
PM3 calculated ionization potential (IP(ev))	9.706
PM3 calculated electron affinity (EA(eV))	-0.817
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.216
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.036
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)	61.598
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