Solavetivone



Compound IDCDAMM00829
Common nameSolavetivone
IUPAC name6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
Molecular formulaC15H22O

Experimental data

Retention time15.98
Adduct[M+H]+
Actual mz219.177
Theoretical mz219.174
Error13.8
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.7213

Identifiers and class information

Inchi keyFGCUSSRGQNHZRW-UHFFFAOYNA-N
SmilesO=C1C=C(C)C2(CCC(C(=C)C)C2)C(C)C1
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)218.338
Computed dipole moment(dipole)5.5
Total solvent accessible surface area (SASA)477.971
Hydrophobic component of SASA (FOSA)358.841
Hydrophilic component of SASA (FISA)57.711
Pie component of the SASA (PISA)61.419
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)831.258
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.0363855
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.894515
Predicted polarizability in cubic angstroms (QPpolrz)27.057
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.926
Predicted octanol/gas partition coefficient (QPlogPoct)9.813
Predicted water/gas partition coefficient (QPlogPw)3.429
Predicted octanol/water partition coefficient (QPlogPo/w)3.417
Predicted aqueous solubility (QPlogS)-4.065
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.928
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.532
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2809.51
Predicted brain/blood partition coefficient (QPlogBB)0.022
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1511.01
Predicted skin permeability, log Kp (QPlogKp)-2.271
PM3 calculated ionization potential (IP(ev))9.97
PM3 calculated electron affinity (EA(eV))0.246
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)0.454
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)29.873
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
Q99720SIGMAR1Sigma opioid receptorT46360SwissTargetPrediction
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SwissTargetPrediction
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
P04150NR3C1Glucocorticoid receptorT40016SwissTargetPrediction
P06401PGRProgesterone receptorT22939SwissTargetPrediction
O75469NR1I2Pregnane X receptorT82702SwissTargetPrediction
P07148FABP1Fatty acid-binding protein, liver (by homology)T73712SwissTargetPrediction
Q14994NR1I3Nuclear receptor subfamily 1 group I member 3 (by homology)T69506SwissTargetPrediction
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
T40016DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P04150NR3C1
T40016DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P04150NR3C1
T40016DI0037Asthma[ICD-11: CA23]P04150NR3C1
T40016DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P04150NR3C1
T40016DI0108Cushing syndrome[ICD-11: 5A70]P04150NR3C1
T40016DI0280Muscular dystrophy[ICD-11: 8C70]P04150NR3C1
T40016DI0314Oesophagitis[ICD-11: DA24]P04150NR3C1
T40016DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P04150NR3C1
T40016DI0366Rheumatoid arthritis[ICD-11: FA20]P04150NR3C1
T40016DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04150NR3C1
T40016DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P04150NR3C1
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
T73712DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P07148FABP1
T69506DI0126Dizziness and giddiness[ICD-11: MB48]Q14994NR1I3
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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