Na-Demethylsemperviraminone



Compound IDCDAMM03006
Common nameNa-Demethylsemperviraminone
IUPAC name1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone
Molecular formulaC25H37NO

Experimental data

Retention time13.05
Adduct[M+H]+
Actual mz368.292
Theoretical mz368.295
Error9.17
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.7723

Identifiers and class information

Inchi keyZISLXYPNMCQAMV-QLXLBHOGNA-N
SmilesO=C(C1=CCC2(C)C3C(=CCC12C)CC4=CCC(NC)C(C)(C)C4CC3)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Clitoria ternatea L.

    • 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)2
    Molecular weight (mol_MW)367.573
    Computed dipole moment(dipole)4.954
    Total solvent accessible surface area (SASA)653.555
    Hydrophobic component of SASA (FOSA)542.44
    Hydrophilic component of SASA (FISA)39.928
    Pie component of the SASA (PISA)71.188
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1248.13
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)3.5
    Free energy of solvation of dipole (dip^2/V)0.0196669
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0053553
    Globularity descriptor (glob)0.857806
    Predicted polarizability in cubic angstroms (QPpolrz)43.192
    Predicted hexadecane/gas partition coefficient (QPlogPC16)10.821
    Predicted octanol/gas partition coefficient (QPlogPoct)17.418
    Predicted water/gas partition coefficient (QPlogPw)6.519
    Predicted octanol/water partition coefficient (QPlogPo/w)4.951
    Predicted aqueous solubility (QPlogS)-5.358
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.357
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.899
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1033.15
    Predicted brain/blood partition coefficient (QPlogBB)0.48
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)566.94
    Predicted skin permeability, log Kp (QPlogKp)-3.875
    PM3 calculated ionization potential (IP(ev))9.245
    PM3 calculated electron affinity (EA(eV))0.23
    Number of likely metabolic reactions (#metab)7
    Prediction of binding to human serum albumin (QPlogKhsa)1.268
    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)38.326
    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)1

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    Q9Y5N1HRH3Histamine H3 receptorT64765SwissTargetPrediction
    P06241FYNTyrosine-protein kinase FYNT17980SwissTargetPrediction
    Q12809KCNH2HERGT20251SwissTargetPrediction
    P09874PARP1Poly [ADP-ribose] polymerase-1T06273SwissTargetPrediction
    P00797RENReninT61622SwissTargetPrediction
    P00734F2ThrombinT94033SwissTargetPrediction
    P06239LCKTyrosine-protein kinase LCKT12499SwissTargetPrediction
    P27487DPP4Dipeptidyl peptidase IVT31391SwissTargetPrediction
    P98170XIAPInhibitor of apoptosis protein 3T16769SwissTargetPrediction
    O60341KDM1ALysine-specific histone demethylase 1T16739SwissTargetPrediction
    P28223HTR2ASerotonin 2a (5-HT2a) receptorT32060SwissTargetPrediction
    P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
    P42785PRCPLysosomal Pro-X carboxypeptidaseT20371SwissTargetPrediction
    P50406HTR6Serotonin 6 (5-HT6) receptorT16691SwissTargetPrediction
    Q01959SLC6A3Dopamine transporterT55959SwissTargetPrediction
    P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
    Q7Z2W7TRPM8Transient receptor potential cation channel subfamily M member 8T41955SwissTargetPrediction
    P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction
    P41145OPRK1Kappa Opioid receptorT60693SwissTargetPrediction
    P52732KIF11Kinesin-like protein 1T28484SwissTargetPrediction
    O14757CHEK1Serine/threonine-protein kinase Chk1T62449SwissTargetPrediction
    P00519ABL1Tyrosine-protein kinase ABLT63505SwissTargetPrediction
    P07711CTSLCathepsin LT98691SwissTargetPrediction
    P32245MC4RMelanocortin receptor 4T72458SwissTargetPrediction
    Q01726MC1RMelanocortin receptor 1T35842SwissTargetPrediction
    Q9HAN5TRP1Cationic trypsinogenT27602SwissTargetPrediction
    P49356FNTBFarnesyl protein transferaseT13127SwissTargetPrediction
    P24723PRKCHProtein kinase C etaT40149SwissTargetPrediction
    P05093CYP17A1Cytochrome P450 17A1T89041SwissTargetPrediction
    P31749AKT1Serine/threonine-protein kinase AKTT67619SwissTargetPrediction
    Q02156PRKCEProtein kinase C epsilonT00895SwissTargetPrediction
    O15111CHUKInhibitor of NF-kappa-B kinase (IKK)T78429SwissTargetPrediction
    P25774CTSSCathepsin ST68290SwissTargetPrediction
    Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
    P41146OPRL1Nociceptin receptorT52921SwissTargetPrediction
    P46098HTR3ASerotonin 3a (5-HT3a) receptorT64591SwissTargetPrediction
    P30874SSTR2Somatostatin receptor 2T53024SwissTargetPrediction
    P31391SSTR4Somatostatin receptor 4T62974SwissTargetPrediction
    Q13976PRKG1cGMP-dependent protein kinase 1 betaT78543SwissTargetPrediction
    Q04759PRKCQProtein kinase C thetaT23995SwissTargetPrediction
    P50053KHKKetohexokinaseT79326SwissTargetPrediction
    P53609PGGT1BGeranylgeranyl transferase type IT76396SwissTargetPrediction
    P51812RPS6KA3Ribosomal protein S6 kinase alpha 3T03279SwissTargetPrediction
    P08631HCKTyrosine-protein kinase HCKT31406SwissTargetPrediction
    Q15910EZH2EZH2/SUZ12/EED/RBBP7/RBBP4T25265SwissTargetPrediction
    Q15661TPSAB1Tryptase beta-1T14558SwissTargetPrediction
    P33032MC5RMelanocortin receptor 5T95302SwissTargetPrediction
    Q12851MAP4K2Mitogen-activated protein kinase kinase kinase kinase 2T07191SwissTargetPrediction

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T64765DI0392Somnolence[ICD-11: MG42]Q9Y5N1HRH3
    T17980DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P06241FYN
    T20251DI0175Heart failure[ICD-11: BD10-BD1Z]Q12809KCNH2
    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
    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
    T12499DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P06239LCK
    T31391DI0009Acute diabete complication[ICD-11: 5A2Y]P27487DPP4
    T31391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P27487DPP4
    T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
    T16739DI0012Acute myeloid leukaemia[ICD-11: 2A60]O60341KDM1A
    T16739DI0025Alzheimer disease[ICD-11: 8A20]O60341KDM1A
    T16739DI0138Ewing sarcoma[ICD-11: 2B52]O60341KDM1A
    T16739DI0238Lung cancer[ICD-11: 2C25]O60341KDM1A
    T16739DI0241Lymphoma[ICD-11: 2A80-2A86]O60341KDM1A
    T16739DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O60341KDM1A
    T16739DI0284Myelodysplastic syndrome[ICD-11: 2A37]O60341KDM1A
    T16739DI0286Myeloproliferative neoplasm[ICD-11: 2A20]O60341KDM1A
    T16739DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O60341KDM1A
    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
    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
    T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
    T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
    T41955DI0422Upper respiratory tract disorder[ICD-11: CA0Z]Q7Z2W7TRPM8
    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
    T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
    T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
    T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
    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
    T62449DI0027Anal cancer[ICD-11: 2C00]O14757CHEK1
    T62449DI0172Head and neck cancer[ICD-11: 2D42]O14757CHEK1
    T62449DI0183Hodgkin lymphoma[ICD-11: 2B30]O14757CHEK1
    T62449DI0238Lung cancer[ICD-11: 2C25]O14757CHEK1
    T62449DI0241Lymphoma[ICD-11: 2A80-2A86]O14757CHEK1
    T62449DI0321Ovarian cancer[ICD-11: 2C73]O14757CHEK1
    T62449DI0326Pancreatic cancer[ICD-11: 2C10]O14757CHEK1
    T62449DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14757CHEK1
    T63505DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00519ABL1
    T63505DI0220Ischemia[ICD-11: 8B10-8B11]P00519ABL1
    T63505DI0250Mature B-cell lymphoma[ICD-11: 2A85]P00519ABL1
    T63505DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P00519ABL1
    T98691DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P07711CTSL
    T98691DI0376Severe acute respiratory syndrome[ICD-11: 1D65]P07711CTSL
    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
    T27602DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9HAN5TRP1
    T27602DI0274Multiple myeloma[ICD-11: 2A83]Q9HAN5TRP1
    T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
    T40149DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P24723PRKCH
    T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
    T67619DI0062Breast cancer[ICD-11: 2C60-2C6Y]P31749AKT1
    T00895DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]Q02156PRKCE
    T00895DI0243Malaria[ICD-11: 1F40-1F45]Q02156PRKCE
    T78429DI0250Mature B-cell lymphoma[ICD-11: 2A85]O15111CHUK
    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
    T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD
    T52921DI0039Atopic eczema[ICD-11: EA80]P41146OPRL1
    T52921DI0117Depression[ICD-11: 6A70-6A7Z]P41146OPRL1
    T52921DI0173Headache[ICD-11: 8A80-8A84]P41146OPRL1
    T52921DI0175Heart failure[ICD-11: BD10-BD1Z]P41146OPRL1
    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
    T53024DI0108Cushing syndrome[ICD-11: 5A70]P30874SSTR2
    T53024DI0122Diagnostic imaging[ICD-11: N.A.]P30874SSTR2
    T53024DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P30874SSTR2
    T62974DI0087Chronic pain[ICD-11: MG30]P31391SSTR4
    T62974DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P31391SSTR4
    T23995DI0413Transplant rejection[ICD-11: NE84]Q04759PRKCQ
    T76396DI0241Lymphoma[ICD-11: 2A80-2A86]P53609PGGT1B
    T03279DI0249Mature B-cell leukaemia[ICD-11: 2A82]P51812RPS6KA3
    T31406DI0207Indeterminate colitis[ICD-11: DD72]P08631HCK
    T25265DI0151Follicular lymphoma[ICD-11: 2A80]Q15910EZH2
    T14558DI0155Fungal infection[ICD-11: 1F29-1F2F]Q15661TPSAB1
    T14558DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q15661TPSAB1
    T95302DI0005Acne vulgaris[ICD-11: ED80]P33032MC5R
    T95302DI0371Sebaceous gland disorder[ICD-11: ED91]P33032MC5R
    T07191DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q12851MAP4K2

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