Compound ID	CDAMM02414
Common name	Blumenol B
IUPAC name	4-hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
Molecular formula	C₁₃H₂₂O₃

Experimental data

Retention time	8.02
Adduct	[M+H]+
Actual mz	227.163
Theoretical mz	227.164
Error	4.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1894

Identifiers and class information

Inchi key	CWOFGGNDZOPNFG-RLQDDWLSNA-N
Smiles	O=C1C=C(C)C(O)(CCC(O)C)C(C)(C)C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00042289
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14135401
PlantCyc ID
UNPD ID	UNPD115004
Coconut ID	CNP0193250
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)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	226.315
Computed dipole moment(dipole)	5.601
Total solvent accessible surface area (SASA)	469.398
Hydrophobic component of SASA (FOSA)	336.117
Hydrophilic component of SASA (FISA)	116.921
Pie component of the SASA (PISA)	16.361
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	820.365
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4.45
Free energy of solvation of dipole (dip^2/V)	0.0382439
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0134071
Globularity descriptor (glob)	0.902877
Predicted polarizability in cubic angstroms (QPpolrz)	23.623
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.431
Predicted octanol/gas partition coefficient (QPlogPoct)	12.972
Predicted water/gas partition coefficient (QPlogPw)	7.965
Predicted octanol/water partition coefficient (QPlogPo/w)	1.685
Predicted aqueous solubility (QPlogS)	-2.506
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.251
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.182
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	771.156
Predicted brain/blood partition coefficient (QPlogBB)	-0.694
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	373.563
Predicted skin permeability, log Kp (QPlogKp)	-3.137
PM3 calculated ionization potential (IP(ev))	10.226
PM3 calculated electron affinity (EA(eV))	0.344
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.191
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.485
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)	66.813
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