Panaxynol



Compound IDCDAMM00789
Common namePanaxynol
IUPAC nameheptadeca-1,9-dien-4,6-diyn-3-ol
Molecular formulaC17H24O

Experimental data

Retention time16.19
Adduct[M+H]+
Actual mz245.192
Theoretical mz245.19
Error7.44
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.2081

Identifiers and class information

Inchi keyUGJAEDFOKNAMQD-ZHACJKMWNA-N
SmilesOC(C#CC#CCC=CCCCCCCC)C=C
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)11
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)244.376
Computed dipole moment(dipole)2.552
Total solvent accessible surface area (SASA)674.049
Hydrophobic component of SASA (FOSA)490.954
Hydrophilic component of SASA (FISA)53.425
Pie component of the SASA (PISA)129.671
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1090.75
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)1.7
Free energy of solvation of dipole (dip^2/V)0.005973
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0025221
Globularity descriptor (glob)0.760252
Predicted polarizability in cubic angstroms (QPpolrz)31.673
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.891
Predicted octanol/gas partition coefficient (QPlogPoct)11.645
Predicted water/gas partition coefficient (QPlogPw)3.299
Predicted octanol/water partition coefficient (QPlogPo/w)5.177
Predicted aqueous solubility (QPlogS)-6.16
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.439
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.03
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3085.12
Predicted brain/blood partition coefficient (QPlogBB)-0.716
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1671.84
Predicted skin permeability, log Kp (QPlogKp)-0.991
PM3 calculated ionization potential (IP(ev))9.766
PM3 calculated electron affinity (EA(eV))-0.367
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)0.787
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)22.475
Number of nitrogen and oxygen atoms (#NandO)1
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
O00519FAAHAnandamide amidohydrolaseT11754SEA
P35372OPRM1Mu opioid receptorT47768SwissTargetPrediction
P41145OPRK1Kappa Opioid receptorT60693SwissTargetPrediction
P41143OPRD1Delta opioid receptorT58992SwissTargetPrediction
P04035HMGCRHMG-CoA reductaseT53585SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
Q9UP65PLA2G4CCytosolic phospholipase A2 gammaT91113SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T47768DI0013Acute pain[ICD-11: MG31]P35372OPRM1
T47768DI0059Bowel habit change[ICD-11: ME05]P35372OPRM1
T47768DI0087Chronic pain[ICD-11: MG30]P35372OPRM1
T47768DI0101Corneal disease[ICD-11: 9A76-9A78]P35372OPRM1
T47768DI0105Cough[ICD-11: MD12]P35372OPRM1
T47768DI0117Depression[ICD-11: 6A70-6A7Z]P35372OPRM1
T47768DI0124Digestive system disease[ICD-11: DE2Z]P35372OPRM1
T47768DI0218Irritable bowel syndrome[ICD-11: DD91]P35372OPRM1
T47768DI0228Large intestine motility disorder[ICD-11: DB32]P35372OPRM1
T47768DI0317Opioid use disorder[ICD-11: 6C43]P35372OPRM1
T47768DI0324Pain[ICD-11: MG30-MG3Z]P35372OPRM1
T47768DI0349Pruritus[ICD-11: EC90]P35372OPRM1
T47768DI0374Sensation disturbance[ICD-11: MB40]P35372OPRM1
T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1

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