Convolamine



Compound IDCDAMM02552
Common nameConvolamine
IUPAC name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate
Molecular formulaC17H23NO4

Experimental data

Retention time17.35
Adduct[M+H]+
Actual mz306.174
Theoretical mz306.17
Error13.47
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7077

Identifiers and class information

Inchi keyAEFPCFUCFQBXDQ-LHUWKXHVNA-N
SmilesO=C(OC1CC2N(C)C(CC2)C1)C3=CC=C(OC)C(OC)=C3
SuperclassBenzenoids
ClassBenzene and substituted derivatives

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)305.373
Computed dipole moment(dipole)1.497
Total solvent accessible surface area (SASA)593.85
Hydrophobic component of SASA (FOSA)461.949
Hydrophilic component of SASA (FISA)42.226
Pie component of the SASA (PISA)89.676
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1035.8
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)5.5
Free energy of solvation of dipole (dip^2/V)0.0021625
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.833692
Predicted polarizability in cubic angstroms (QPpolrz)33.587
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.739
Predicted octanol/gas partition coefficient (QPlogPoct)13.254
Predicted water/gas partition coefficient (QPlogPw)6.581
Predicted octanol/water partition coefficient (QPlogPo/w)2.404
Predicted aqueous solubility (QPlogS)-2.621
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.344
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.377
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)982.593
Predicted brain/blood partition coefficient (QPlogBB)0.316
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)537.015
Predicted skin permeability, log Kp (QPlogKp)-3.66
PM3 calculated ionization potential (IP(ev))8.981
PM3 calculated electron affinity (EA(eV))0.347
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.016
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)94.58
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)54.949
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
Q9GZV3SLC5A7High-affinity choline transporter (by homology)T83143SEA
P08173CHRM4Muscarinic acetylcholine receptor M4T20709SEA
P08912CHRM5Muscarinic acetylcholine receptor M5T79961SEA
P11229CHRM1Muscarinic acetylcholine receptor M1T28893SEA
P22303ACHEAcetylcholinesteraseT30082SEA
Q12809KCNH2HERGT20251SEA
P20309CHRM3Muscarinic acetylcholine receptor M3T67684SEA
P31645SLC6A4Serotonin transporter (by homology)T27812SEA
P32297CHRNA3Neuronal acetylcholine receptor; alpha3/beta4T74166SEA
Q01959SLC6A3Dopamine transporterT55959SEA
P23975SLC6A2Norepinephrine transporterT21945SEA
Q13639HTR4Serotonin 4 (5-HT4) receptorT59679SEA
P08183ABCB1P-glycoprotein 1T25258SEA
P35372OPRM1Mu opioid receptorT47768SEA
P35368ADRA1BAlpha-1b adrenergic receptorT29500SEA
P41145OPRK1Kappa Opioid receptorT60693SEA
P11474ESRRAEstrogen-related receptor alphaT72841SEA
P08172CHRM2Muscarinic acetylcholine receptor M2T46185SEA
P37288AVPR1AVasopressin V1a receptor (by homology)T79232SEA
P30518AVPR2Vasopressin V2 receptor (by homology)T66237SEA
Q08499PDE4DPhosphodiesterase 4DT02001SEA
O75116ROCK2Rho-associated protein kinase 2T06093SEA
P01375TNFTNF-alphaT20178SEA
Q14432PDE3APhosphodiesterase 3T88975SEA
P49286MTNR1BMelatonin receptor 1BT48268SEA
P46098HTR3ASerotonin 3a (5-HT3a) receptorT64591SEA
O14976GAKSerine or threonine-protein kinase GAKT00043SEA
P27815PDE4APhosphodiesterase 4AT61744SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
Q13370PDE3BPhosphodiesterase 3BT21357SEA
Q07343PDE4BPhosphodiesterase 4B (by homology)T10265SEA
P49682CXCR3C-X-C chemokine receptor type 3T25315SEA
Q08493PDE4CPhosphodiesterase 4CT12081SEA
P19438TNFRSF1ATumor necrosis factor receptor R1T86552SEA
P30926CHRNB4Neuronal acetylcholine receptor; alpha2/beta4T73724SEA
Q9Y337KLK5Kallikrein 5T11808SEA
Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA
Q9H8M2BRD9Bromodomain-containing protein 9T46216SEA
P49862KLK7Kallikrein-7T79155SEA
Q7RTX1TAS1R1Taste receptorT41263SEA
Q9NXA8SIRT5NAD-dependent deacetylase sirtuin-5T91940SEA
Q9NZQ8TRPM5Long transient receptor potential channel 5T85545SEA
P08648ITGA5Integrin alpha-5T29879SEA
P10323ACRAcrosinT24595SEA
P02778CXCL10C-X-C motif chemokine 10T30635SEA

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
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
T20251DI0175Heart failure[ICD-11: BD10-BD1Z]Q12809KCNH2
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
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
T74166DI0105Cough[ICD-11: MD12]P32297CHRNA3
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
T59679DI0161Gastro-oesophageal reflux disease[ICD-11: DA22]Q13639HTR4
T59679DI0218Irritable bowel syndrome[ICD-11: DD91]Q13639HTR4
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
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
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
T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
T72841DI0366Rheumatoid arthritis[ICD-11: FA20]P11474ESRRA
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
T79232DI0009Acute diabete complication[ICD-11: 5A2Y]P37288AVPR1A
T79232DI0041Autism spectrum disorder[ICD-11: 6A02]P37288AVPR1A
T79232DI0190Hypertension[ICD-11: BA00-BA04]P37288AVPR1A
T79232DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P37288AVPR1A
T79232DI0236Localisation[ICD-11: N.A.]P37288AVPR1A
T66237DI0009Acute diabete complication[ICD-11: 5A2Y]P30518AVPR2
T66237DI0041Autism spectrum disorder[ICD-11: 6A02]P30518AVPR2
T66237DI0131Enuresis[ICD-11: 6C00]P30518AVPR2
T66237DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P30518AVPR2
T66237DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P30518AVPR2
T66237DI0338Polyuria[ICD-11: MF55]P30518AVPR2
T02001DI0411Tonus and reflex abnormality[ICD-11: MB47]Q08499PDE4D
T06093DI0168Graft-versus-host disease[ICD-11: 4B24]O75116ROCK2
T20178DI0035Arterial occlusive disease[ICD-11: BD40]P01375TNF
T20178DI0274Multiple myeloma[ICD-11: 2A83]P01375TNF
T20178DI0351Psoriasis[ICD-11: EA90]P01375TNF
T20178DI0366Rheumatoid arthritis[ICD-11: FA20]P01375TNF
T88975DI0035Arterial occlusive disease[ICD-11: BD40]Q14432PDE3A
T88975DI0037Asthma[ICD-11: CA23]Q14432PDE3A
T88975DI0175Heart failure[ICD-11: BD10-BD1Z]Q14432PDE3A
T88975DI0404Thrombocytosis[ICD-11: 3B63]Q14432PDE3A
T48268DI0214Insomnia[ICD-11: 7A00-7A0Z]P49286MTNR1B
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
T00043DI0366Rheumatoid arthritis[ICD-11: FA20]O14976GAK
T61744DI0037Asthma[ICD-11: CA23]P27815PDE4A
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T10265DI0037Asthma[ICD-11: CA23]Q07343PDE4B
T10265DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q07343PDE4B
T10265DI0265Mild neurocognitive disorder[ICD-11: 6D71]Q07343PDE4B
T25315DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P49682CXCR3
T25315DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P49682CXCR3
T25315DI0351Psoriasis[ICD-11: EA90]P49682CXCR3
T25315DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P49682CXCR3
T86552DI0060Brain cancer[ICD-11: 2A00]P19438TNFRSF1A
T86552DI0321Ovarian cancer[ICD-11: 2C73]P19438TNFRSF1A
T73724DI0301Nicotine use disorder[ICD-11: 6C4A]P30926CHRNB4
T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1
T46216DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q9H8M2BRD9
T41263DI0078Cholera[ICD-11: 1A00]Q7RTX1TAS1R1
T29879DI0365Retinopathy[ICD-11: 9B71]P08648ITGA5
T30635DI0107Crohn disease[ICD-11: DD70]P02778CXCL10
T30635DI0120Diabetes mellitus[ICD-11: 5A10]P02778CXCL10
T30635DI0200Immune system disease[ICD-11: 4A01-4B41]P02778CXCL10
T30635DI0207Indeterminate colitis[ICD-11: DD72]P02778CXCL10
T30635DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P02778CXCL10
T30635DI0419Ulcerative colitis[ICD-11: DD71]P02778CXCL10

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