Knightinol



Compound IDCDAMM01045
Common nameKnightinol
IUPAC name[2-[hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
Molecular formulaC17H23NO3

Experimental data

Retention time0.35
Adduct[M+K]+
Actual mz328.136
Theoretical mz328.131
Error14.76
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.8175

Identifiers and class information

Inchi keyRNAIYSUVIULACI-YPGACAHDNA-N
SmilesO=C(OC1CC2N(C)C(CC2)C1C(O)C=3C=CC=CC3)C
SuperclassAlkaloids and derivatives
ClassTropane alkaloids

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)289.374
Computed dipole moment(dipole)2.872
Total solvent accessible surface area (SASA)532.239
Hydrophobic component of SASA (FOSA)295.62
Hydrophilic component of SASA (FISA)78.092
Pie component of the SASA (PISA)158.526
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)963.621
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)5.7
Free energy of solvation of dipole (dip^2/V)0.0085603
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0107095
Globularity descriptor (glob)0.886468
Predicted polarizability in cubic angstroms (QPpolrz)31.356
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.199
Predicted octanol/gas partition coefficient (QPlogPoct)14.562
Predicted water/gas partition coefficient (QPlogPw)8.806
Predicted octanol/water partition coefficient (QPlogPo/w)2.094
Predicted aqueous solubility (QPlogS)-2.117
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.189
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.851
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)449.005
Predicted brain/blood partition coefficient (QPlogBB)0.058
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)230.332
Predicted skin permeability, log Kp (QPlogKp)-4.079
PM3 calculated ionization potential (IP(ev))9.317
PM3 calculated electron affinity (EA(eV))-0.208
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)0.001
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)86.675
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)58.945
Number of nitrogen and oxygen atoms (#NandO)4
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
P08173CHRM4Muscarinic acetylcholine receptor M4T20709SwissTargetPrediction and SEA
P08912CHRM5Muscarinic acetylcholine receptor M5T79961SwissTargetPrediction and SEA
P11229CHRM1Muscarinic acetylcholine receptor M1T28893SwissTargetPrediction and SEA
P20309CHRM3Muscarinic acetylcholine receptor M3T67684SwissTargetPrediction and SEA
Q99720SIGMAR1Sigma opioid receptorT46360SwissTargetPrediction
P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction and SEA
Q05940SLC18A2Synaptic vesicular amine transporter (by homology)T48873SEA
Q01959SLC6A3Dopamine transporterT55959SwissTargetPrediction and SEA
P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction and SEA
P08172CHRM2Muscarinic acetylcholine receptor M2T46185SwissTargetPrediction and SEA
Q13489BIRC3Baculoviral IAP repeat-containing protein 3T35173SEA
P46098HTR3ASerotonin 3a (5-HT3a) receptorT64591SEA
P08648ITGA5Integrin alpha-5T29879SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T20709DI0037Asthma[ICD-11: CA23]P08173CHRM4
T20709DI0141Eye anterior segment structural developmental anomaly[ICD-11: LA11]P08173CHRM4
T20709DI0166Glaucoma[ICD-11: 9C61]P08173CHRM4
T20709DI0293Nausea/vomiting[ICD-11: MD90]P08173CHRM4
T20709DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08173CHRM4
T79961DI0002Abnormal micturition[ICD-11: MF50]P08912CHRM5
T79961DI0032Anterior uveitis[ICD-11: 9A96]P08912CHRM5
T79961DI0034Appearance/behaviour symptom[ICD-11: MB23]P08912CHRM5
T79961DI0037Asthma[ICD-11: CA23]P08912CHRM5
T79961DI0061Brain disease[ICD-11: 8C70-8E61]P08912CHRM5
T79961DI0071Central and peripheral nervous disease[ICD-11: 8A04-8E7Z]P08912CHRM5
T79961DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P08912CHRM5
T79961DI0093Cognition symptoms/signs/clinical symptom[ICD-11: MB21]P08912CHRM5
T79961DI0105Cough[ICD-11: MD12]P08912CHRM5
T79961DI0124Digestive system disease[ICD-11: DE2Z]P08912CHRM5
T79961DI0145Female pelvic pain[ICD-11: GA34]P08912CHRM5
T79961DI0154Functional bladder disorder[ICD-11: GC50]P08912CHRM5
T79961DI0158Gastritis[ICD-11: DA42]P08912CHRM5
T79961DI0162General examination[ICD-11: QA00]P08912CHRM5
T79961DI0166Glaucoma[ICD-11: 9C61]P08912CHRM5
T79961DI0190Hypertension[ICD-11: BA00-BA04]P08912CHRM5
T79961DI0208Infectious gastroenteritis/colitis[ICD-11: 1A40]P08912CHRM5
T79961DI0218Irritable bowel syndrome[ICD-11: DD91]P08912CHRM5
T79961DI0307Nystagmus[ICD-11: 9C84]P08912CHRM5
T79961DI0315Oesophagus motility disorder[ICD-11: DA21]P08912CHRM5
T79961DI0324Pain[ICD-11: MG30-MG3Z]P08912CHRM5
T79961DI0329Pancreatitis[ICD-11: DC31-DC34]P08912CHRM5
T79961DI0331Parkinsonism[ICD-11: 8A00]P08912CHRM5
T79961DI0333Peptic ulcer[ICD-11: DA61]P08912CHRM5
T79961DI0338Polyuria[ICD-11: MF55]P08912CHRM5
T79961DI0411Tonus and reflex abnormality[ICD-11: MB47]P08912CHRM5
T79961DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P08912CHRM5
T79961DI0424Urgency[ICD-11: N.A.]P08912CHRM5
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
T67684DI0037Asthma[ICD-11: CA23]P20309CHRM3
T67684DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P20309CHRM3
T67684DI0154Functional bladder disorder[ICD-11: GC50]P20309CHRM3
T67684DI0166Glaucoma[ICD-11: 9C61]P20309CHRM3
T67684DI0293Nausea/vomiting[ICD-11: MD90]P20309CHRM3
T67684DI0333Peptic ulcer[ICD-11: DA61]P20309CHRM3
T67684DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P20309CHRM3
T67684DI0371Sebaceous gland disorder[ICD-11: ED91]P20309CHRM3
T67684DI0382Sjogren syndrome[ICD-11: 4A43]P20309CHRM3
T67684DI0411Tonus and reflex abnormality[ICD-11: MB47]P20309CHRM3
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
T27812DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P31645SLC6A4
T27812DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P31645SLC6A4
T27812DI0087Chronic pain[ICD-11: MG30]P31645SLC6A4
T27812DI0096concerning food/fluid intake symptom[ICD-11: MG43]P31645SLC6A4
T27812DI0101Corneal disease[ICD-11: 9A76-9A78]P31645SLC6A4
T27812DI0105Cough[ICD-11: MD12]P31645SLC6A4
T27812DI0117Depression[ICD-11: 6A70-6A7Z]P31645SLC6A4
T27812DI0264Migraine[ICD-11: 8A80]P31645SLC6A4
T27812DI0301Nicotine use disorder[ICD-11: 6C4A]P31645SLC6A4
T27812DI0308Obesity[ICD-11: 5B80-5B81]P31645SLC6A4
T27812DI0324Pain[ICD-11: MG30-MG3Z]P31645SLC6A4
T48873DI0079Choreiform disorder[ICD-11: 8A01]Q05940SLC18A2
T48873DI0125Dissociative neurological symptom disorder[ICD-11: 6B60]Q05940SLC18A2
T48873DI0129Dystonic disorder[ICD-11: 8A02]Q05940SLC18A2
T48873DI0137Essential hypertension[ICD-11: BA00]Q05940SLC18A2
T48873DI0190Hypertension[ICD-11: BA00-BA04]Q05940SLC18A2
T55959DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q01959SLC6A3
T55959DI0051Bipolar disorder[ICD-11: 6A60]Q01959SLC6A3
T55959DI0101Corneal disease[ICD-11: 9A76-9A78]Q01959SLC6A3
T55959DI0290Narcolepsy[ICD-11: 7A20]Q01959SLC6A3
T55959DI0308Obesity[ICD-11: 5B80-5B81]Q01959SLC6A3
T55959DI0331Parkinsonism[ICD-11: 8A00]Q01959SLC6A3
T21945DI0013Acute pain[ICD-11: MG31]P23975SLC6A2
T21945DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P23975SLC6A2
T21945DI0087Chronic pain[ICD-11: MG30]P23975SLC6A2
T21945DI0101Corneal disease[ICD-11: 9A76-9A78]P23975SLC6A2
T21945DI0117Depression[ICD-11: 6A70-6A7Z]P23975SLC6A2
T21945DI0166Glaucoma[ICD-11: 9C61]P23975SLC6A2
T21945DI0264Migraine[ICD-11: 8A80]P23975SLC6A2
T21945DI0301Nicotine use disorder[ICD-11: 6C4A]P23975SLC6A2
T21945DI0308Obesity[ICD-11: 5B80-5B81]P23975SLC6A2
T21945DI0324Pain[ICD-11: MG30-MG3Z]P23975SLC6A2
T21945DI0395Stomach cancer[ICD-11: 2B72]P23975SLC6A2
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
T35173DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13489BIRC3
T64591DI0087Chronic pain[ICD-11: MG30]P46098HTR3A
T64591DI0101Corneal disease[ICD-11: 9A76-9A78]P46098HTR3A
T64591DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P46098HTR3A
T64591DI0218Irritable bowel syndrome[ICD-11: DD91]P46098HTR3A
T64591DI0293Nausea/vomiting[ICD-11: MD90]P46098HTR3A
T29879DI0365Retinopathy[ICD-11: 9B71]P08648ITGA5

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