Compound ID	CDAMM02381
Common name	Glutinosone
IUPAC name	3-hydroxy-4-methyl-6-prop-1-en-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
Molecular formula	C₁₄H₂₀O₂

Experimental data

Retention time	8.02
Adduct	[M+H]+
Actual mz	221.153
Theoretical mz	221.153
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	6.0352

Identifiers and class information

Inchi key	AUWWCTMETLOZSD-MEQZAJQQNA-N
Smiles	O=C1C=C2CCC(C(=C)C)CC2C(C)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00003135
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:5440
Pubchem Compound ID	3500951
PlantCyc ID
UNPD ID	UNPD183394
Coconut ID	CNP0168960
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	220.311
Computed dipole moment(dipole)	3.848
Total solvent accessible surface area (SASA)	459.418
Hydrophobic component of SASA (FOSA)	309.118
Hydrophilic component of SASA (FISA)	93.2
Pie component of the SASA (PISA)	57.1
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	795.427
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.7
Free energy of solvation of dipole (dip^2/V)	0.0186173
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0080537
Globularity descriptor (glob)	0.9037
Predicted polarizability in cubic angstroms (QPpolrz)	24.94
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.086
Predicted octanol/gas partition coefficient (QPlogPoct)	11.35
Predicted water/gas partition coefficient (QPlogPw)	6.515
Predicted octanol/water partition coefficient (QPlogPo/w)	2.162
Predicted aqueous solubility (QPlogS)	-3.064
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.387
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.363
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1294.46
Predicted brain/blood partition coefficient (QPlogBB)	-0.318
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	653.888
Predicted skin permeability, log Kp (QPlogKp)	-2.844
PM3 calculated ionization potential (IP(ev))	9.905
PM3 calculated electron affinity (EA(eV))	0.254
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.017
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.304
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)	48.835
Number of nitrogen and oxygen atoms (#NandO)	2
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
P10275	AR	Androgen Receptor	T11211	SwissTargetPrediction
P04150	NR3C1	Glucocorticoid receptor	T40016	SwissTargetPrediction
P06401	PGR	Progesterone receptor	T22939	SwissTargetPrediction
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T11211	DI0005	Acne vulgaris	[ICD-11: ED80]	P10275	AR
T11211	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10275	AR
T11211	DI0021	Alcoholic liver disease	[ICD-11: DB94]	P10275	AR
T11211	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P10275	AR
T11211	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P10275	AR
T11211	DI0145	Female pelvic pain	[ICD-11: GA34]	P10275	AR
T11211	DI0194	Hypo-osmolality/hyponatraemia	[ICD-11: 5C72]	P10275	AR
T11211	DI0237	Low bone mass disorder	[ICD-11: FB83]	P10275	AR
T11211	DI0247	Mammary tumour	[ICD-11: 2C60-2C6Z]	P10275	AR
T11211	DI0346	Prostate cancer	[ICD-11: 2C82]	P10275	AR
T11211	DI0401	Testicular dysfunction	[ICD-11: 5A81]	P10275	AR
T40016	DI0016	Adaptive immunity immunodeficiency	[ICD-11: 4A01]	P04150	NR3C1
T40016	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P04150	NR3C1
T40016	DI0037	Asthma	[ICD-11: CA23]	P04150	NR3C1
T40016	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P04150	NR3C1
T40016	DI0108	Cushing syndrome	[ICD-11: 5A70]	P04150	NR3C1
T40016	DI0280	Muscular dystrophy	[ICD-11: 8C70]	P04150	NR3C1
T40016	DI0314	Oesophagitis	[ICD-11: DA24]	P04150	NR3C1
T40016	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	P04150	NR3C1
T40016	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P04150	NR3C1
T40016	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P04150	NR3C1
T40016	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	P04150	NR3C1
T22939	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P06401	PGR
T22939	DI0100	Contraceptive management	[ICD-11: QA21]	P06401	PGR
T22939	DI0255	Menstrual cycle bleeding disorder	[ICD-11: GA20]	P06401	PGR
T22939	DI0344	Preterm labour/delivery	[ICD-11: JB00]	P06401	PGR
T22939	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06401	PGR
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1