13-Nor-6-eremophilene-8,11-dione



Compound IDCDAMM02275
Common name13-Nor-6-eremophilene-8,11-dione
IUPAC name3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
Molecular formulaC14H20O2

Experimental data

Retention time8.94
Adduct[M+H]+
Actual mz221.154
Theoretical mz221.153
Error3.27
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.6996

Identifiers and class information

Inchi keyXNORMQKITMTNGH-UHFFFAOYNA-N
SmilesO=C(C1=CC2(C)C(C)CCCC2CC1=O)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

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)1
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)220.311
Computed dipole moment(dipole)8.552
Total solvent accessible surface area (SASA)456.238
Hydrophobic component of SASA (FOSA)363.873
Hydrophilic component of SASA (FISA)90.334
Pie component of the SASA (PISA)2.031
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)794.663
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0920264
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.909416
Predicted polarizability in cubic angstroms (QPpolrz)25.026
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.485
Predicted octanol/gas partition coefficient (QPlogPoct)11.039
Predicted water/gas partition coefficient (QPlogPw)5.165
Predicted octanol/water partition coefficient (QPlogPo/w)1.909
Predicted aqueous solubility (QPlogS)-2.606
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.042
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.007
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1378.05
Predicted brain/blood partition coefficient (QPlogBB)-0.225
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)699.647
Predicted skin permeability, log Kp (QPlogKp)-3.081
PM3 calculated ionization potential (IP(ev))10.309
PM3 calculated electron affinity (EA(eV))0.688
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)-0.188
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)94.308
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)54.657
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
Q99720SIGMAR1Sigma opioid receptorT46360SwissTargetPrediction
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SwissTargetPrediction
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
P08235NR3C2Mineralocorticoid receptorT72168SwissTargetPrediction
P06401PGRProgesterone receptorT22939SwissTargetPrediction
P08185SERPINA6Corticosteroid binding globulinT88452SwissTargetPrediction
O75469NR1I2Pregnane X receptorT82702SwissTargetPrediction
P07148FABP1Fatty acid-binding protein, liver (by homology)T73712SwissTargetPrediction
P18405SRD5A1Steroid 5-alpha-reductase 1T70309SwissTargetPrediction
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
P05093CYP17A1Cytochrome P450 17A1T89041SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
T72168DI0018Adrenocortical insufficiency[ICD-11: 5A74]P08235NR3C2
T72168DI0083Chronic kidney disease[ICD-11: GB61]P08235NR3C2
T72168DI0100Contraceptive management[ICD-11: QA21]P08235NR3C2
T72168DI0175Heart failure[ICD-11: BD10-BD1Z]P08235NR3C2
T72168DI0190Hypertension[ICD-11: BA00-BA04]P08235NR3C2
T72168DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P08235NR3C2
T22939DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06401PGR
T22939DI0100Contraceptive management[ICD-11: QA21]P06401PGR
T22939DI0255Menstrual cycle bleeding disorder[ICD-11: GA20]P06401PGR
T22939DI0344Preterm labour/delivery[ICD-11: JB00]P06401PGR
T22939DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06401PGR
T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
T73712DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P07148FABP1
T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1

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