trans-Cyclosuffrobuxinine



Compound IDCDAMM00744
Common nametrans-Cyclosuffrobuxinine
IUPAC name15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
Molecular formulaC24H35NO

Experimental data

Retention time15.04
Adduct[M+H]+
Actual mz354.276
Theoretical mz354.279
Error10.66
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3415

Identifiers and class information

Inchi keyRGADTGZXHGYDQJ-QNLLSAEFNA-N
SmilesO=C1C(=CC)C2(C)CCC34CC54CCC(NC)C(=C)C5CCC3C2(C)C1
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

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)2
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)353.547
Computed dipole moment(dipole)4.179
Total solvent accessible surface area (SASA)621.28
Hydrophobic component of SASA (FOSA)539.058
Hydrophilic component of SASA (FISA)53.372
Pie component of the SASA (PISA)28.85
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1181.7
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)3.5
Free energy of solvation of dipole (dip^2/V)0.0147807
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0056335
Globularity descriptor (glob)0.870059
Predicted polarizability in cubic angstroms (QPpolrz)40.129
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.043
Predicted octanol/gas partition coefficient (QPlogPoct)16.294
Predicted water/gas partition coefficient (QPlogPw)6.245
Predicted octanol/water partition coefficient (QPlogPo/w)4.387
Predicted aqueous solubility (QPlogS)-4.774
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.874
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.498
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)770.325
Predicted brain/blood partition coefficient (QPlogBB)0.371
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)412.798
Predicted skin permeability, log Kp (QPlogKp)-4.272
PM3 calculated ionization potential (IP(ev))9.324
PM3 calculated electron affinity (EA(eV))0.042
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)1.087
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)39.401
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
Q9Y5N1HRH3Histamine H3 receptorT64765SwissTargetPrediction
P00797RENReninT61622SwissTargetPrediction
P00734F2ThrombinT94033SwissTargetPrediction
Q16739UGCGCeramide glucosyltransferaseT14908SwissTargetPrediction
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SwissTargetPrediction
P28223HTR2ASerotonin 2a (5-HT2a) receptorT32060SwissTargetPrediction
P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
P50406HTR6Serotonin 6 (5-HT6) receptorT16691SwissTargetPrediction
P18405SRD5A1Steroid 5-alpha-reductase 1T70309SwissTargetPrediction
P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction
P52732KIF11Kinesin-like protein 1T28484SwissTargetPrediction
P32245MC4RMelanocortin receptor 4T72458SwissTargetPrediction
Q01726MC1RMelanocortin receptor 1T35842SwissTargetPrediction
P41968MC3RMelanocortin receptor 3T76846SwissTargetPrediction
P05093CYP17A1Cytochrome P450 17A1T89041SwissTargetPrediction
Q9UHL4DPP7Dipeptidyl peptidase IIT50773SwissTargetPrediction
P31749AKT1Serine/threonine-protein kinase AKTT67619SwissTargetPrediction
P49841GSK3BGlycogen synthase kinase-3 betaT70977SwissTargetPrediction
P53609PGGT1BGeranylgeranyl transferase type IT76396SwissTargetPrediction
Q9GZN0GPR88Probable G-protein coupled receptor 88T37505SwissTargetPrediction
P22460KCNA5Voltage-gated potassium channel subunit Kv1.5T17569SwissTargetPrediction
P22001KCNA3Voltage-gated potassium channel subunit Kv1.3T76914SwissTargetPrediction
Q15746MYLKMyosin light chain kinase, smooth muscleT97141SwissTargetPrediction
Q15910EZH2EZH2/SUZ12/EED/RBBP7/RBBP4T25265SwissTargetPrediction
P03951F11Coagulation factor XIT46040SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T64765DI0392Somnolence[ICD-11: MG42]Q9Y5N1HRH3
T61622DI0190Hypertension[ICD-11: BA00-BA04]P00797REN
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
T14908DI0242Lysosomal disease[ICD-11: 5C56]Q16739UGCG
T14908DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]Q16739UGCG
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T32060DI0009Acute diabete complication[ICD-11: 5A2Y]P28223HTR2A
T32060DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P28223HTR2A
T32060DI0073Cerebral ischaemia[ICD-11: 8B1Z]P28223HTR2A
T32060DI0270Mood disorder[ICD-11: 6A60-6E23]P28223HTR2A
T32060DI0331Parkinsonism[ICD-11: 8A00]P28223HTR2A
T32060DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28223HTR2A
T32060DI0370Schizophrenia[ICD-11: 6A20]P28223HTR2A
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
T16691DI0025Alzheimer disease[ICD-11: 8A20]P50406HTR6
T16691DI0370Schizophrenia[ICD-11: 6A20]P50406HTR6
T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
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
T28484DI0012Acute myeloid leukaemia[ICD-11: 2A60]P52732KIF11
T28484DI0172Head and neck cancer[ICD-11: 2D42]P52732KIF11
T28484DI0241Lymphoma[ICD-11: 2A80-2A86]P52732KIF11
T28484DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P52732KIF11
T28484DI0274Multiple myeloma[ICD-11: 2A83]P52732KIF11
T28484DI0321Ovarian cancer[ICD-11: 2C73]P52732KIF11
T28484DI0361Renal cell carcinoma[ICD-11: 2C90]P52732KIF11
T28484DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P52732KIF11
T72458DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]P32245MC4R
T72458DI0228Large intestine motility disorder[ICD-11: DB32]P32245MC4R
T72458DI0308Obesity[ICD-11: 5B80-5B81]P32245MC4R
T35842DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]Q01726MC1R
T35842DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]Q01726MC1R
T76846DI0308Obesity[ICD-11: 5B80-5B81]P41968MC3R
T76846DI0378Sexual dysfunction[ICD-11: HA00-HA01]P41968MC3R
T76846DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P41968MC3R
T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
T67619DI0062Breast cancer[ICD-11: 2C60-2C6Y]P31749AKT1
T70977DI0288Myotonic disorder[ICD-11: 8C71]P49841GSK3B
T76396DI0241Lymphoma[ICD-11: 2A80-2A86]P53609PGGT1B
T17569DI0030Angina pectoris[ICD-11: BA40]P22460KCNA5
T76914DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P22001KCNA3
T76914DI0351Psoriasis[ICD-11: EA90]P22001KCNA3
T76914DI0352Psoriatic arthritis[ICD-11: FA21]P22001KCNA3
T97141DI0127Duodenal ulcer[ICD-11: DA63]Q15746MYLK
T25265DI0151Follicular lymphoma[ICD-11: 2A80]Q15910EZH2
T46040DI0074Cerebral ischaemic stroke[ICD-11: 8B11]P03951F11
T46040DI0089Clotting disorder[ICD-11: 3B4Z]P03951F11

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