Puqienine F



Compound IDCDAMM01350
Common namePuqienine F
IUPAC name7-hydroxy-16-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-4,17,17-trimethyl-18-oxapentacyclo[13.2.1.01,13.03,12.04,9]octadecan-10-one
Molecular formulaC29H47NO4

Experimental data

Retention time14.29
Adduct[M+H]+
Actual mz474.358
Theoretical mz474.358
Error1.64
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.8213

Identifiers and class information

Inchi keyJZFRPEJMJHPTGA-UIPIHICFNA-N
SmilesO=C1CC2C3CC4OC3(CC2C5(C)CCC(O)CC15)C(C)(C)C4C(C)C6N(C)CC(C)CC6O
SuperclassOrganoheterocyclic compounds
ClassPiperidines

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)1
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)1
Molecular weight (mol_MW)473.695
Computed dipole moment(dipole)5.366
Total solvent accessible surface area (SASA)729.192
Hydrophobic component of SASA (FOSA)608.196
Hydrophilic component of SASA (FISA)120.996
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1462.29
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)8.15
Free energy of solvation of dipole (dip^2/V)0.0196908
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0158063
Globularity descriptor (glob)0.854434
Predicted polarizability in cubic angstroms (QPpolrz)49.798
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.971
Predicted octanol/gas partition coefficient (QPlogPoct)24.003
Predicted water/gas partition coefficient (QPlogPw)12.372
Predicted octanol/water partition coefficient (QPlogPo/w)3.603
Predicted aqueous solubility (QPlogS)-4.674
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.567
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.614
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)175.951
Predicted brain/blood partition coefficient (QPlogBB)-0.384
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)83.673
Predicted skin permeability, log Kp (QPlogKp)-5.428
PM3 calculated ionization potential (IP(ev))9.078
PM3 calculated electron affinity (EA(eV))-0.83
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)0.829
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)88.23
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)78.11
Number of nitrogen and oxygen atoms (#NandO)5
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
P43681CHRNA4Neuronal acetylcholine receptor; alpha4/beta2T70967SwissTargetPrediction
P11229CHRM1Muscarinic acetylcholine receptor M1T28893SwissTargetPrediction
P22303ACHEAcetylcholinesteraseT30082SwissTargetPrediction
P09874PARP1Poly [ADP-ribose] polymerase-1T06273SwissTargetPrediction
P21397MAOAMonoamine oxidase AT83875SwissTargetPrediction
P43405SYKTyrosine-protein kinase SYKT62431SwissTargetPrediction
Q16739UGCGCeramide glucosyltransferaseT14908SwissTargetPrediction
O43451MGAMMaltase-glucoamylaseT92777SwissTargetPrediction
P10253GAALysosomal alpha-glucosidase (by homology)T31514SwissTargetPrediction
P32297CHRNA3Neuronal acetylcholine receptor; alpha3/beta4T74166SwissTargetPrediction
P08908HTR1ASerotonin 1a (5-HT1a) receptorT78709SwissTargetPrediction
P35968KDRVascular endothelial growth factor receptor 2T80975SwissTargetPrediction
P07550ADRB2Adrenergic receptor betaT52522SwissTargetPrediction
P25100ADRA1DAlpha-1d adrenergic receptorT53381SwissTargetPrediction
P35368ADRA1BAlpha-1b adrenergic receptorT29500SwissTargetPrediction
P06276BCHEButyrylcholinesteraseT99799SwissTargetPrediction
O14965AURKASerine/threonine-protein kinase Aurora-AT87675SwissTargetPrediction
P08172CHRM2Muscarinic acetylcholine receptor M2T46185SwissTargetPrediction
P35270SPRSubstance-P receptorT47094SwissTargetPrediction
P32245MC4RMelanocortin receptor 4T72458SwissTargetPrediction
P35348ADRA1AAlpha-1a adrenergic receptorT92609SwissTargetPrediction
P23458JAK1Tyrosine-protein kinase JAK1T62460SwissTargetPrediction
P31749AKT1Serine/threonine-protein kinase AKTT67619SwissTargetPrediction
P49841GSK3BGlycogen synthase kinase-3 betaT70977SwissTargetPrediction
P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
P32246CCR1C-C chemokine receptor type 1T16016SwissTargetPrediction
P05771PRKCBProtein kinase C betaT40276SwissTargetPrediction
Q15858SCN9ASodium channel protein type IX alpha subunitT12119SwissTargetPrediction
P33981TTKDual specificity protein kinase TTKT74977SwissTargetPrediction
P52333JAK3Tyrosine-protein kinase JAK3T23172SwissTargetPrediction
P04062GBABeta-glucocerebrosidaseT84173SwissTargetPrediction
Q9NWZ3IRAK4Interleukin-1 receptor-associated kinase 4T55398SwissTargetPrediction
P28482MAPK1MAP kinase ERK2T58970SwissTargetPrediction
P23443RPS6KB1Ribosomal protein S6 kinase 1T94479SwissTargetPrediction
P25929NPY1RNeuropeptide Y receptor type 1T89213SwissTargetPrediction
P30874SSTR2Somatostatin receptor 2T53024SwissTargetPrediction
Q00987MDM2p53-binding protein Mdm-2T00176SwissTargetPrediction
P31751AKT2Serine/threonine-protein kinase AKT2T94621SwissTargetPrediction
Q9Y243AKT3Serine/threonine-protein kinase AKTT71266SwissTargetPrediction
Q13976PRKG1cGMP-dependent protein kinase 1 betaT78543SwissTargetPrediction
P60842EIF4A1Eukaryotic initiation factor 4A-IT86805SEA
P21452TACR2Neurokinin 2 receptorT52790SwissTargetPrediction
Q9NZ70TAK1TGF-beta-activated kinase 1T04361SwissTargetPrediction
P51617IRAK1Interleukin-1 receptor-associated kinase 1T63846SwissTargetPrediction
P05129PRKCGProtein kinase C gammaT47107SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T70967DI0029Aneurysm/dissection[ICD-11: BD50]P43681CHRNA4
T70967DI0191Hypertensive crisis[ICD-11: BA03]P43681CHRNA4
T70967DI0196Hypotension[ICD-11: BA20-BA21]P43681CHRNA4
T28893DI0001Abdominal pelvic pain[ICD-11: MD81]P11229CHRM1
T28893DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11229CHRM1
T28893DI0101Corneal disease[ICD-11: 9A76-9A78]P11229CHRM1
T28893DI0129Dystonic disorder[ICD-11: 8A02]P11229CHRM1
T28893DI0154Functional bladder disorder[ICD-11: GC50]P11229CHRM1
T28893DI0157Gastric ulcer[ICD-11: DA60]P11229CHRM1
T28893DI0166Glaucoma[ICD-11: 9C61]P11229CHRM1
T28893DI0186Hyperhidrosis[ICD-11: EE00]P11229CHRM1
T28893DI0218Irritable bowel syndrome[ICD-11: DD91]P11229CHRM1
T28893DI0331Parkinsonism[ICD-11: 8A00]P11229CHRM1
T28893DI0333Peptic ulcer[ICD-11: DA61]P11229CHRM1
T28893DI0371Sebaceous gland disorder[ICD-11: ED91]P11229CHRM1
T30082DI0025Alzheimer disease[ICD-11: 8A20]P22303ACHE
T30082DI0166Glaucoma[ICD-11: 9C61]P22303ACHE
T30082DI0282Myasthenia gravis[ICD-11: 8C6Y]P22303ACHE
T30082DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P22303ACHE
T30082DI0332Pediculosis[ICD-11: 1G00]P22303ACHE
T30082DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P22303ACHE
T06273DI0006Acquired cutaneous blood vessel malformation[ICD-11: EF20]P09874PARP1
T06273DI0143Fallopian tube cancer[ICD-11: 2C74]P09874PARP1
T06273DI0321Ovarian cancer[ICD-11: 2C73]P09874PARP1
T06273DI0334Peritoneal cancer[ICD-11: 2C51]P09874PARP1
T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
T62431DI0403Thrombocytopenia[ICD-11: 3B64]P43405SYK
T14908DI0242Lysosomal disease[ICD-11: 5C56]Q16739UGCG
T14908DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]Q16739UGCG
T92777DI0009Acute diabete complication[ICD-11: 5A2Y]O43451MGAM
T92777DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]O43451MGAM
T31514DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]P10253GAA
T74166DI0105Cough[ICD-11: MD12]P32297CHRNA3
T78709DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P08908HTR1A
T78709DI0117Depression[ICD-11: 6A70-6A7Z]P08908HTR1A
T78709DI0190Hypertension[ICD-11: BA00-BA04]P08908HTR1A
T78709DI0264Migraine[ICD-11: 8A80]P08908HTR1A
T78709DI0270Mood disorder[ICD-11: 6A60-6E23]P08908HTR1A
T80975DI0062Breast cancer[ICD-11: 2C60-2C6Y]P35968KDR
T80975DI0095Colorectal cancer[ICD-11: 2B91]P35968KDR
T80975DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P35968KDR
T80975DI0244Malignant digestive organ neoplasm[ICD-11: 2C11]P35968KDR
T80975DI0361Renal cell carcinoma[ICD-11: 2C90]P35968KDR
T80975DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35968KDR
T80975DI0395Stomach cancer[ICD-11: 2B72]P35968KDR
T80975DI0403Thrombocytopenia[ICD-11: 3B64]P35968KDR
T80975DI0407Thyroid cancer[ICD-11: 2D10]P35968KDR
T52522DI0037Asthma[ICD-11: CA23]P07550ADRB2
T52522DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P07550ADRB2
T52522DI0097Conduction disorder[ICD-11: BC63]P07550ADRB2
T52522DI0344Preterm labour/delivery[ICD-11: JB00]P07550ADRB2
T52522DI0387Sleep-related breathing disorder[ICD-11: 7A4Z]P07550ADRB2
T53381DI0166Glaucoma[ICD-11: 9C61]P25100ADRA1D
T53381DI0175Heart failure[ICD-11: BD10-BD1Z]P25100ADRA1D
T53381DI0190Hypertension[ICD-11: BA00-BA04]P25100ADRA1D
T53381DI0348Prostate hyperplasia[ICD-11: GA90]P25100ADRA1D
T53381DI0378Sexual dysfunction[ICD-11: HA00-HA01]P25100ADRA1D
T53381DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P25100ADRA1D
T29500DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P35368ADRA1B
T29500DI0190Hypertension[ICD-11: BA00-BA04]P35368ADRA1B
T29500DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]P35368ADRA1B
T29500DI0308Obesity[ICD-11: 5B80-5B81]P35368ADRA1B
T29500DI0324Pain[ICD-11: MG30-MG3Z]P35368ADRA1B
T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE
T87675DI0009Acute diabete complication[ICD-11: 5A2Y]O14965AURKA
T87675DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14965AURKA
T46185DI0037Asthma[ICD-11: CA23]P08172CHRM2
T46185DI0166Glaucoma[ICD-11: 9C61]P08172CHRM2
T46185DI0278Muscle disorder[ICD-11: FB32-FB3Z]P08172CHRM2
T46185DI0333Peptic ulcer[ICD-11: DA61]P08172CHRM2
T46185DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08172CHRM2
T46185DI0371Sebaceous gland disorder[ICD-11: ED91]P08172CHRM2
T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
T72458DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]P32245MC4R
T72458DI0228Large intestine motility disorder[ICD-11: DB32]P32245MC4R
T72458DI0308Obesity[ICD-11: 5B80-5B81]P32245MC4R
T92609DI0190Hypertension[ICD-11: BA00-BA04]P35348ADRA1A
T92609DI0348Prostate hyperplasia[ICD-11: GA90]P35348ADRA1A
T62460DI0039Atopic eczema[ICD-11: EA80]P23458JAK1
T62460DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P23458JAK1
T62460DI0366Rheumatoid arthritis[ICD-11: FA20]P23458JAK1
T62460DI0404Thrombocytosis[ICD-11: 3B63]P23458JAK1
T67619DI0062Breast cancer[ICD-11: 2C60-2C6Y]P31749AKT1
T70977DI0288Myotonic disorder[ICD-11: 8C71]P49841GSK3B
T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
T16016DI0120Diabetes mellitus[ICD-11: 5A10]P32246CCR1
T16016DI0366Rheumatoid arthritis[ICD-11: FA20]P32246CCR1
T40276DI0123Diffuse large B-cell lymphoma[ICD-11: 2A81]P05771PRKCB
T40276DI0241Lymphoma[ICD-11: 2A80-2A86]P05771PRKCB
T40276DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P05771PRKCB
T12119DI0051Bipolar disorder[ICD-11: 6A60]Q15858SCN9A
T12119DI0087Chronic pain[ICD-11: MG30]Q15858SCN9A
T12119DI0140Extremities vasodilatation[ICD-11: EG00]Q15858SCN9A
T12119DI0163General pain disorder[ICD-11: 8E43]Q15858SCN9A
T12119DI0320Osteoarthritis[ICD-11: FA00-FA05]Q15858SCN9A
T12119DI0324Pain[ICD-11: MG30-MG3Z]Q15858SCN9A
T12119DI0358Radiculopathy[ICD-11: 8B93]Q15858SCN9A
T12119DI0415Trigeminal nerve disorder[ICD-11: 8B82]Q15858SCN9A
T74977DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P33981TTK
T23172DI0023Alopecia[ICD-11: ED70]P52333JAK3
T23172DI0039Atopic eczema[ICD-11: EA80]P52333JAK3
T23172DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P52333JAK3
T23172DI0366Rheumatoid arthritis[ICD-11: FA20]P52333JAK3
T84173DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]P04062GBA
T55398DI0039Atopic eczema[ICD-11: EA80]Q9NWZ3IRAK4
T55398DI0109Cutaneous lupus erythematosus[ICD-11: EB50-EB5Z]Q9NWZ3IRAK4
T55398DI0241Lymphoma[ICD-11: 2A80-2A86]Q9NWZ3IRAK4
T55398DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q9NWZ3IRAK4
T55398DI0351Psoriasis[ICD-11: EA90]Q9NWZ3IRAK4
T55398DI0366Rheumatoid arthritis[ICD-11: FA20]Q9NWZ3IRAK4
T58970DI0036Arteries/arterioles disorder[ICD-11: BD52]P28482MAPK1
T58970DI0252Melanoma[ICD-11: 2C30]P28482MAPK1
T58970DI0326Pancreatic cancer[ICD-11: 2C10]P28482MAPK1
T58970DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P28482MAPK1
T94479DI0025Alzheimer disease[ICD-11: 8A20]P23443RPS6KB1
T94479DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P23443RPS6KB1
T94479DI0419Ulcerative colitis[ICD-11: DD71]P23443RPS6KB1
T89213DI0050Binge eating disorder[ICD-11: 6B82]P25929NPY1R
T89213DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P25929NPY1R
T89213DI0174Heart disease[ICD-11: BA41-BA42]P25929NPY1R
T89213DI0190Hypertension[ICD-11: BA00-BA04]P25929NPY1R
T89213DI0308Obesity[ICD-11: 5B80-5B81]P25929NPY1R
T53024DI0108Cushing syndrome[ICD-11: 5A70]P30874SSTR2
T53024DI0122Diagnostic imaging[ICD-11: N.A.]P30874SSTR2
T53024DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P30874SSTR2
T00176DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q00987MDM2
T00176DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q00987MDM2
T71266DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q9Y243AKT3
T86805DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P60842EIF4A1
T52790DI0218Irritable bowel syndrome[ICD-11: DD91]P21452TACR2
T04361DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9NZ70TAK1
T47107DI0012Acute myeloid leukaemia[ICD-11: 2A60]P05129PRKCG
T47107DI0248Mastocytosis[ICD-11: 2A21]P05129PRKCG

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