Compound ID	CDAMM02693
Common name	4,5-Dihydrovomifoliol
IUPAC name	4-hydroxy-4-(3-hydroxybut-1-enyl)-3,3,5-trimethylcyclohexan-1-one
Molecular formula	C₁₃H₂₂O₃

Experimental data

Retention time	4.7
Adduct	[2M+Na]+
Actual mz	475.297
Theoretical mz	475.303
Error	13.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5595

Identifiers and class information

Inchi key	IHDJYDVWNNFPHR-AATRIKPKNA-N
Smiles	O=C1CC(C)C(O)(C=CC(O)C)C(C)(C)C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0040615
KNApSAcK ID
FooDB ID	FDB020406
DrugBank ID
ChEBI ID
Pubchem Compound ID	71344200
PlantCyc ID
UNPD ID	UNPD106022
Coconut ID	CNP0235511
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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	226.315
Computed dipole moment(dipole)	1.926
Total solvent accessible surface area (SASA)	469.645
Hydrophobic component of SASA (FOSA)	348.432
Hydrophilic component of SASA (FISA)	118.71
Pie component of the SASA (PISA)	2.503
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	819.812
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4.45
Free energy of solvation of dipole (dip^2/V)	0.0045268
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0134
Globularity descriptor (glob)	0.901996
Predicted polarizability in cubic angstroms (QPpolrz)	24.11
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.334
Predicted octanol/gas partition coefficient (QPlogPoct)	12.698
Predicted water/gas partition coefficient (QPlogPw)	8.104
Predicted octanol/water partition coefficient (QPlogPo/w)	1.652
Predicted aqueous solubility (QPlogS)	-2.672
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.121
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.13
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	741.612
Predicted brain/blood partition coefficient (QPlogBB)	-0.65
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	358.118
Predicted skin permeability, log Kp (QPlogKp)	-3.314
PM3 calculated ionization potential (IP(ev))	10.066
PM3 calculated electron affinity (EA(eV))	-0.583
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.151
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.991
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)	66.396
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