7(14)-Isodaucen-10-one



Compound IDCDAMM02006
Common name7(14)-Isodaucen-10-one
IUPAC name3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one
Molecular formulaC15H24O

Experimental data

Retention time10.2
Adduct[M+H]+
Actual mz221.189
Theoretical mz221.19
Error5.32
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.5702

Identifiers and class information

Inchi keyJBOONPKUPONSIB-UHFFFAOYNA-N
SmilesO=C1CCC(=C)CC2C(CCC12C)C(C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)220.354
Computed dipole moment(dipole)3.502
Total solvent accessible surface area (SASA)473.143
Hydrophobic component of SASA (FOSA)405.403
Hydrophilic component of SASA (FISA)38.233
Pie component of the SASA (PISA)29.507
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)837.796
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.014642
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.908375
Predicted polarizability in cubic angstroms (QPpolrz)27.014
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.72
Predicted octanol/gas partition coefficient (QPlogPoct)9.389
Predicted water/gas partition coefficient (QPlogPw)3.068
Predicted octanol/water partition coefficient (QPlogPo/w)3.557
Predicted aqueous solubility (QPlogS)-3.973
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.606
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.155
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4298.7
Predicted brain/blood partition coefficient (QPlogBB)0.194
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2392.83
Predicted skin permeability, log Kp (QPlogKp)-2.024
PM3 calculated ionization potential (IP(ev))9.998
PM3 calculated electron affinity (EA(eV))-0.705
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)0.473
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)24.683
Number of nitrogen and oxygen atoms (#NandO)1
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
P08185SERPINA6Corticosteroid binding globulinT88452SEA
P11511CYP19A1Cytochrome P450 19A1T13260SEA
P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
O15439ABCC4Multidrug resistance protein 4T39919SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD

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