Indoleacetaldehyde



Compound IDCDAMM00402
Common nameIndoleacetaldehyde
IUPAC name2-(1H-indol-3-yl)acetaldehyde
Molecular formulaC10H9NO

Experimental data

Retention time12.532
Adduct[M+H]+
Actual mz160.077
Theoretical mz160.076
Error5.06
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.33

Identifiers and class information

Inchi keyWHOOUMGHGSPMGR-UHFFFAOYSA-N
SmilesC1=CC=C2C(=C1)C(=CN2)CC=O
SuperclassOrganoheterocyclic compounds
ClassIndoles and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)0
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)2
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)159.187
Computed dipole moment(dipole)6.16
Total solvent accessible surface area (SASA)370.714
Hydrophobic component of SASA (FOSA)63.406
Hydrophilic component of SASA (FISA)96.863
Pie component of the SASA (PISA)210.445
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)589.823
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.0643324
Index of cohesive interaction in solids (ACxDN^.5/SA)0.005395
Globularity descriptor (glob)0.917501
Predicted polarizability in cubic angstroms (QPpolrz)18.176
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.217
Predicted octanol/gas partition coefficient (QPlogPoct)8.955
Predicted water/gas partition coefficient (QPlogPw)5.695
Predicted octanol/water partition coefficient (QPlogPo/w)1.827
Predicted aqueous solubility (QPlogS)-1.977
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.167
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.871
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1194.94
Predicted brain/blood partition coefficient (QPlogBB)-0.324
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)599.726
Predicted skin permeability, log Kp (QPlogKp)-2.371
PM3 calculated ionization potential (IP(ev))8.372
PM3 calculated electron affinity (EA(eV))0.06
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)-0.24
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)92.722
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)51.229
Number of nitrogen and oxygen atoms (#NandO)2
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
P11229CHRM1Muscarinic acetylcholine receptor M1T28893SwissTargetPrediction
O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
P09874PARP1Poly [ADP-ribose] polymerase-1T06273SwissTargetPrediction
P00734F2ThrombinT94033SwissTargetPrediction
P21397MAOAMonoamine oxidase AT83875SwissTargetPrediction
P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
Q02083NAAAN-acylsphingosine-amidohydrolase (by homology)T78326SwissTargetPrediction
P27338MAOBMonoamine oxidase BT83011SwissTargetPrediction
P28335HTR2CSerotonin 2c (5-HT2c) receptorT83813SwissTargetPrediction
P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
Q96RJ0TAAR1Trace amine-associated receptor 1 (by homology)T99524SwissTargetPrediction
P41595HTR2BSerotonin 2b (5-HT2b) receptorT31204SwissTargetPrediction
P28222HTR1BSerotonin 1b (5-HT1b) receptorT07806SwissTargetPrediction
P28221HTR1DSerotonin 1d (5-HT1d) receptorT11072SwissTargetPrediction
P08588ADRB1Beta-1 adrenergic receptorT44068SwissTargetPrediction
P28566HTR1ESerotonin 1e (5-HT1e) receptorT84117SwissTargetPrediction
Q01959SLC6A3Dopamine transporterT55959SwissTargetPrediction
P43235CTSKCathepsin KT11388SwissTargetPrediction
P07202TPOThyroid peroxidaseT51120SwissTargetPrediction
P05164MPOMyeloperoxidaseT23471SwissTargetPrediction
Q9H3R0KDM4CLysine-specific demethylase 4CT73863SwissTargetPrediction
P45983MAPK8c-Jun N-terminal kinase 1T40097SwissTargetPrediction
P18405SRD5A1Steroid 5-alpha-reductase 1T70309SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction
P24941CDK2Cyclin-dependent kinase 2T70176SwissTargetPrediction
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SwissTargetPrediction
P18054ALOX12Arachidonate 12-lipoxygenaseT35527SwissTargetPrediction
Q9HAN5TRP1Cationic trypsinogenT27602SwissTargetPrediction
P49841GSK3BGlycogen synthase kinase-3 betaT70977SwissTargetPrediction
Q14432PDE3APhosphodiesterase 3T88975SwissTargetPrediction
Q99572P2RX7P2X purinoceptor 7T63414SwissTargetPrediction
Q9UGN5PARP2Poly [ADP-ribose] polymerase 2T40812SwissTargetPrediction
P25774CTSSCathepsin ST68290SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
P07333CSF1RMacrophage colony stimulating factor receptorT20333SwissTargetPrediction
Q02127DHODHDihydroorotate dehydrogenaseT61400SwissTargetPrediction
O76074PDE5APhosphodiesterase 5AT07663SwissTargetPrediction
P09601HMOX1Heme oxygenase 1 (by homology)T25703SwissTargetPrediction
Q13370PDE3BPhosphodiesterase 3BT21357SwissTargetPrediction
Q9UDY8MALT1Mucosa-associated lymphoid tissue lymphoma translocation protein 1T92678SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
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
T94033DI0052Bleeding disorder[ICD-11: GA20-GA21]P00734F2
T94033DI0091Coagulation defect[ICD-11: 3B10]P00734F2
T94033DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P00734F2
T94033DI0275Multiple sclerosis[ICD-11: 8A40]P00734F2
T94033DI0287Myocardial infarction[ICD-11: BA41-BA43]P00734F2
T94033DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P00734F2
T94033DI0403Thrombocytopenia[ICD-11: 3B64]P00734F2
T94033DI0405Thrombosis[ICD-11: DB61-GB90]P00734F2
T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T83011DI0115Dementia[ICD-11: 6D80-6D8Z]P27338MAOB
T83011DI0117Depression[ICD-11: 6A70-6A7Z]P27338MAOB
T83011DI0190Hypertension[ICD-11: BA00-BA04]P27338MAOB
T83011DI0243Malaria[ICD-11: 1F40-1F45]P27338MAOB
T83011DI0264Migraine[ICD-11: 8A80]P27338MAOB
T83011DI0331Parkinsonism[ICD-11: 8A00]P27338MAOB
T83813DI0117Depression[ICD-11: 6A70-6A7Z]P28335HTR2C
T83813DI0264Migraine[ICD-11: 8A80]P28335HTR2C
T83813DI0308Obesity[ICD-11: 5B80-5B81]P28335HTR2C
T83813DI0324Pain[ICD-11: MG30-MG3Z]P28335HTR2C
T83813DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28335HTR2C
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
T99524DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q96RJ0TAAR1
T99524DI0149Focal/segmental autonomic disorder[ICD-11: 8D8A]Q96RJ0TAAR1
T99524DI0290Narcolepsy[ICD-11: 7A20]Q96RJ0TAAR1
T31204DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P41595HTR2B
T31204DI0117Depression[ICD-11: 6A70-6A7Z]P41595HTR2B
T31204DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P41595HTR2B
T31204DI0354Psychotic disorder[ICD-11: 6A20-6A25]P41595HTR2B
T07806DI0264Migraine[ICD-11: 8A80]P28222HTR1B
T07806DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28222HTR1B
T07806DI0354Psychotic disorder[ICD-11: 6A20-6A25]P28222HTR1B
T07806DI0370Schizophrenia[ICD-11: 6A20]P28222HTR1B
T11072DI0264Migraine[ICD-11: 8A80]P28221HTR1D
T11072DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28221HTR1D
T44068DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P08588ADRB1
T44068DI0037Asthma[ICD-11: CA23]P08588ADRB1
T44068DI0068Cardiac arrhythmia[ICD-11: BC9Z]P08588ADRB1
T44068DI0071Central and peripheral nervous disease[ICD-11: 8A04-8E7Z]P08588ADRB1
T44068DI0088Circulatory system disease[ICD-11: BE2Z]P08588ADRB1
T44068DI0097Conduction disorder[ICD-11: BC63]P08588ADRB1
T44068DI0102Coronary atherosclerosis[ICD-11: BA52]P08588ADRB1
T44068DI0137Essential hypertension[ICD-11: BA00]P08588ADRB1
T44068DI0166Glaucoma[ICD-11: 9C61]P08588ADRB1
T44068DI0175Heart failure[ICD-11: BD10-BD1Z]P08588ADRB1
T44068DI0190Hypertension[ICD-11: BA00-BA04]P08588ADRB1
T44068DI0264Migraine[ICD-11: 8A80]P08588ADRB1
T44068DI0375Sepsis[ICD-11: 1G40-1G41]P08588ADRB1
T44068DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P08588ADRB1
T44068DI0434Ventricular tachyarrhythmia[ICD-11: BC71]P08588ADRB1
T84117DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28566HTR1E
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
T11388DI0237Low bone mass disorder[ICD-11: FB83]P43235CTSK
T51120DI0408Thyrotoxicosis[ICD-11: 5A02]P07202TPO
T23471DI0229Left ventricular failure[ICD-11: BD11]P05164MPO
T23471DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P05164MPO
T40097DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45983MAPK8
T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
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
T70176DI0060Brain cancer[ICD-11: 2A00]P24941CDK2
T70176DI0062Breast cancer[ICD-11: 2C60-2C6Y]P24941CDK2
T70176DI0238Lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0241Lymphoma[ICD-11: 2A80-2A86]P24941CDK2
T70176DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P24941CDK2
T70176DI0303Non-small-cell lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P24941CDK2
T70176DI0406Thymoma[ICD-11: 2C27]P24941CDK2
T27602DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9HAN5TRP1
T27602DI0274Multiple myeloma[ICD-11: 2A83]Q9HAN5TRP1
T70977DI0288Myotonic disorder[ICD-11: 8C71]P49841GSK3B
T88975DI0035Arterial occlusive disease[ICD-11: BD40]Q14432PDE3A
T88975DI0037Asthma[ICD-11: CA23]Q14432PDE3A
T88975DI0175Heart failure[ICD-11: BD10-BD1Z]Q14432PDE3A
T88975DI0404Thrombocytosis[ICD-11: 3B63]Q14432PDE3A
T63414DI0224Joint pain[ICD-11: ME82]Q99572P2RX7
T40812DI0321Ovarian cancer[ICD-11: 2C73]Q9UGN5PARP2
T40812DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UGN5PARP2
T68290DI0042Autoimmune disease[ICD-11: 4A40-4A45]P25774CTSS
T68290DI0092Coeliac disease[ICD-11: DA95]P25774CTSS
T68290DI0107Crohn disease[ICD-11: DD70]P25774CTSS
T68290DI0120Diabetes mellitus[ICD-11: 5A10]P25774CTSS
T68290DI0163General pain disorder[ICD-11: 8E43]P25774CTSS
T68290DI0324Pain[ICD-11: MG30-MG3Z]P25774CTSS
T68290DI0382Sjogren syndrome[ICD-11: 4A43]P25774CTSS
T20333DI0058Bone/articular cartilage neoplasm[ICD-11: 2F7B]P07333CSF1R
T61400DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q02127DHODH
T61400DI0275Multiple sclerosis[ICD-11: 8A40]Q02127DHODH
T07663DI0190Hypertension[ICD-11: BA00-BA04]O76074PDE5A
T07663DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]O76074PDE5A
T07663DI0378Sexual dysfunction[ICD-11: HA00-HA01]O76074PDE5A
T07663DI0411Tonus and reflex abnormality[ICD-11: MB47]O76074PDE5A
T25703DI0294Neonatal hyperbilirubinaemia[ICD-11: KA87]P09601HMOX1
T92678DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q9UDY8MALT1
T92678DI0249Mature B-cell leukaemia[ICD-11: 2A82]Q9UDY8MALT1

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