Albafuran A



Compound IDCDAMM02917
Common nameAlbafuran A
IUPAC name4-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Molecular formulaC24H26O4

Experimental data

Retention time0.51
Adduct[M+H]+
Actual mz379.191
Theoretical mz379.19
Error1.38
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.581

Identifiers and class information

Inchi keyKGOOVUKZICPAIZ-FRKPEAEDSA-N
SmilesOC=1C=CC=2C=C(OC2C1)C3=CC(O)=CC(O)=C3CC=C(C)CCC=C(C)C
SuperclassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)1
    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)8
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)378.467
    Computed dipole moment(dipole)3.441
    Total solvent accessible surface area (SASA)693.795
    Hydrophobic component of SASA (FOSA)291.676
    Hydrophilic component of SASA (FISA)152.632
    Pie component of the SASA (PISA)249.487
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1255.73
    Number of hydrogen bond donors (donorHB)3
    Number of hydrogen bond acceptors (accptHB)2.75
    Free energy of solvation of dipole (dip^2/V)0.0094269
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0068653
    Globularity descriptor (glob)0.81133
    Predicted polarizability in cubic angstroms (QPpolrz)41.346
    Predicted hexadecane/gas partition coefficient (QPlogPC16)13.416
    Predicted octanol/gas partition coefficient (QPlogPoct)19.599
    Predicted water/gas partition coefficient (QPlogPw)9.462
    Predicted octanol/water partition coefficient (QPlogPo/w)4.789
    Predicted aqueous solubility (QPlogS)-6.104
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.424
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.775
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)353.582
    Predicted brain/blood partition coefficient (QPlogBB)-1.465
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)160.813
    Predicted skin permeability, log Kp (QPlogKp)-2.686
    PM3 calculated ionization potential (IP(ev))8.546
    PM3 calculated electron affinity (EA(eV))0.453
    Number of likely metabolic reactions (#metab)10
    Prediction of binding to human serum albumin (QPlogKhsa)0.931
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    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)72.85
    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)2

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P08173CHRM4Muscarinic acetylcholine receptor M4T20709SwissTargetPrediction
    P11229CHRM1Muscarinic acetylcholine receptor M1T28893SwissTargetPrediction
    Q12809KCNH2HERGT20251SwissTargetPrediction
    P20309CHRM3Muscarinic acetylcholine receptor M3T67684SwissTargetPrediction
    P00797RENReninT61622SwissTargetPrediction
    P08913ADRA2AAlpha-2a adrenergic receptorT11448SwissTargetPrediction
    Q01959SLC6A3Dopamine transporterT55959SwissTargetPrediction
    Q5T7T8COX1Prostaglandin G/H synthase 1T60529SwissTargetPrediction
    P08235NR3C2Mineralocorticoid receptorT72168SwissTargetPrediction
    P04150NR3C1Glucocorticoid receptorT40016SwissTargetPrediction
    P06401PGRProgesterone receptorT22939SwissTargetPrediction
    P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction and SEA
    P03956MMP1Matrix metalloproteinase 1T52450SwissTargetPrediction
    P21964COMTCatechol O-methyltransferase (by homology)T76904SwissTargetPrediction
    P35372OPRM1Mu opioid receptorT47768SwissTargetPrediction
    P41145OPRK1Kappa Opioid receptorT60693SwissTargetPrediction
    P04626ERBB2Receptor protein-tyrosine kinase erbB-2T14597SwissTargetPrediction
    O14757CHEK1Serine/threonine-protein kinase Chk1T62449SwissTargetPrediction
    Q16539MAPK14MAP kinase p38 alphaT65864SwissTargetPrediction
    O60674JAK2Tyrosine-protein kinase JAK2T08391SwissTargetPrediction
    P09237MMP7Matrix metalloproteinase 7T73475SwissTargetPrediction
    P13497BMP1Bone morphogenetic protein 1T53350SwissTargetPrediction
    P08172CHRM2Muscarinic acetylcholine receptor M2T46185SwissTargetPrediction
    P00742F10Thrombin and coagulation factor XT84631SwissTargetPrediction
    Q9HAN5TRP1Cationic trypsinogenT27602SwissTargetPrediction
    P49356FNTBFarnesyl protein transferaseT13127SwissTargetPrediction
    P05093CYP17A1Cytochrome P450 17A1T89041SwissTargetPrediction
    P35348ADRA1AAlpha-1a adrenergic receptorT92609SwissTargetPrediction
    P23458JAK1Tyrosine-protein kinase JAK1T62460SwissTargetPrediction
    P47871GCGRGlucagon receptorT60182SwissTargetPrediction
    Q5S007LRRK2Leucine-rich repeat serine/threonine-protein kinase 2T08123SwissTargetPrediction
    Q02750MAP2K1Dual specificity mitogen-activated protein kinase kinase 1T99057SwissTargetPrediction
    P52333JAK3Tyrosine-protein kinase JAK3T23172SwissTargetPrediction
    P29597TYK2Tyrosine-protein kinase TYK2T78932SwissTargetPrediction
    P34998CRHR1Corticotropin releasing factor receptor 1 (by homology)T45262SwissTargetPrediction
    Q9Y5Z0BACE2Beta secretase 2T01280SwissTargetPrediction
    P35557GCKHexokinase type IVT87166SwissTargetPrediction
    P14679TYRTyrosinaseT97035SEA
    Q9UKP6UTS2RUrotensin II receptorT49072SwissTargetPrediction
    P33316DUTdUTP pyrophosphataseT39054SwissTargetPrediction
    Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
    O95749GGPS1GeranyltranstransferaseT86528SEA

    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
    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
    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
    T61622DI0190Hypertension[ICD-11: BA00-BA04]P00797REN
    T11448DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P08913ADRA2A
    T11448DI0317Opioid use disorder[ICD-11: 6C43]P08913ADRA2A
    T11448DI0396Substance abuse[ICD-11: 6C40]P08913ADRA2A
    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
    T60529DI0141Eye anterior segment structural developmental anomaly[ICD-11: LA11]Q5T7T8COX1
    T60529DI0145Female pelvic pain[ICD-11: GA34]Q5T7T8COX1
    T60529DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q5T7T8COX1
    T60529DI0207Indeterminate colitis[ICD-11: DD72]Q5T7T8COX1
    T60529DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q5T7T8COX1
    T60529DI0320Osteoarthritis[ICD-11: FA00-FA05]Q5T7T8COX1
    T60529DI0324Pain[ICD-11: MG30-MG3Z]Q5T7T8COX1
    T60529DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q5T7T8COX1
    T60529DI0366Rheumatoid arthritis[ICD-11: FA20]Q5T7T8COX1
    T60529DI0372Seborrhoeic dermatitis[ICD-11: EA81]Q5T7T8COX1
    T60529DI0416Tuberculosis[ICD-11: 1B10-1B12]Q5T7T8COX1
    T60529DI0419Ulcerative colitis[ICD-11: DD71]Q5T7T8COX1
    T72168DI0018Adrenocortical insufficiency[ICD-11: 5A74]P08235NR3C2
    T72168DI0083Chronic kidney disease[ICD-11: GB61]P08235NR3C2
    T72168DI0100Contraceptive management[ICD-11: QA21]P08235NR3C2
    T72168DI0175Heart failure[ICD-11: BD10-BD1Z]P08235NR3C2
    T72168DI0190Hypertension[ICD-11: BA00-BA04]P08235NR3C2
    T72168DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P08235NR3C2
    T40016DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P04150NR3C1
    T40016DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P04150NR3C1
    T40016DI0037Asthma[ICD-11: CA23]P04150NR3C1
    T40016DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P04150NR3C1
    T40016DI0108Cushing syndrome[ICD-11: 5A70]P04150NR3C1
    T40016DI0280Muscular dystrophy[ICD-11: 8C70]P04150NR3C1
    T40016DI0314Oesophagitis[ICD-11: DA24]P04150NR3C1
    T40016DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P04150NR3C1
    T40016DI0366Rheumatoid arthritis[ICD-11: FA20]P04150NR3C1
    T40016DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04150NR3C1
    T40016DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P04150NR3C1
    T22939DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06401PGR
    T22939DI0100Contraceptive management[ICD-11: QA21]P06401PGR
    T22939DI0255Menstrual cycle bleeding disorder[ICD-11: GA20]P06401PGR
    T22939DI0344Preterm labour/delivery[ICD-11: JB00]P06401PGR
    T22939DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06401PGR
    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
    T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
    T76904DI0331Parkinsonism[ICD-11: 8A00]P21964COMT
    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
    T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
    T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
    T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
    T14597DI0062Breast cancer[ICD-11: 2C60-2C6Y]P04626ERBB2
    T14597DI0238Lung cancer[ICD-11: 2C25]P04626ERBB2
    T14597DI0346Prostate cancer[ICD-11: 2C82]P04626ERBB2
    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
    T65864DI0102Coronary atherosclerosis[ICD-11: BA52]Q16539MAPK14
    T65864DI0287Myocardial infarction[ICD-11: BA41-BA43]Q16539MAPK14
    T65864DI0366Rheumatoid arthritis[ICD-11: FA20]Q16539MAPK14
    T65864DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]Q16539MAPK14
    T08391DI0039Atopic eczema[ICD-11: EA80]O60674JAK2
    T08391DI0286Myeloproliferative neoplasm[ICD-11: 2A20]O60674JAK2
    T08391DI0366Rheumatoid arthritis[ICD-11: FA20]O60674JAK2
    T08391DI0404Thrombocytosis[ICD-11: 3B63]O60674JAK2
    T73475DI0238Lung cancer[ICD-11: 2C25]P09237MMP7
    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
    T84631DI0053Blood-forming organ disease[ICD-11: 3C0Z]P00742F10
    T84631DI0080Christmas disease[ICD-11: 3B11]P00742F10
    T84631DI0091Coagulation defect[ICD-11: 3B10]P00742F10
    T84631DI0103Coronary thrombosis[ICD-11: BA43]P00742F10
    T84631DI0114Deep vein thrombosis[ICD-11: BD71]P00742F10
    T84631DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P00742F10
    T84631DI0405Thrombosis[ICD-11: DB61-GB90]P00742F10
    T84631DI0433Venous thromboembolism[ICD-11: BD72]P00742F10
    T27602DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9HAN5TRP1
    T27602DI0274Multiple myeloma[ICD-11: 2A83]Q9HAN5TRP1
    T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
    T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
    T92609DI0190Hypertension[ICD-11: BA00-BA04]P35348ADRA1A
    T92609DI0348Prostate hyperplasia[ICD-11: GA90]P35348ADRA1A
    T62460DI0039Atopic eczema[ICD-11: EA80]P23458JAK1
    T62460DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P23458JAK1
    T62460DI0366Rheumatoid arthritis[ICD-11: FA20]P23458JAK1
    T62460DI0404Thrombocytosis[ICD-11: 3B63]P23458JAK1
    T60182DI0193Hypo-glycaemia[ICD-11: 5A41]P47871GCGR
    T08123DI0331Parkinsonism[ICD-11: 8A00]Q5S007LRRK2
    T99057DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]Q02750MAP2K1
    T99057DI0336Phakomatoses/hamartoneoplastic syndrome[ICD-11: LD2D]Q02750MAP2K1
    T23172DI0023Alopecia[ICD-11: ED70]P52333JAK3
    T23172DI0039Atopic eczema[ICD-11: EA80]P52333JAK3
    T23172DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P52333JAK3
    T23172DI0366Rheumatoid arthritis[ICD-11: FA20]P52333JAK3
    T78932DI0351Psoriasis[ICD-11: EA90]P29597TYK2
    T45262DI0394Staphylococcal/streptococcal disease[ICD-11: 1B5Y]P34998CRHR1
    T01280DI0425Urinary system clinical symptom[ICD-11: MF8Y]Q9Y5Z0BACE2
    T87166DI0009Acute diabete complication[ICD-11: 5A2Y]P35557GCK
    T87166DI0120Diabetes mellitus[ICD-11: 5A10]P35557GCK
    T87166DI0308Obesity[ICD-11: 5B80-5B81]P35557GCK
    T87166DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P35557GCK
    T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
    T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
    T49072DI0037Asthma[ICD-11: CA23]Q9UKP6UTS2R
    T39054DI0238Lung cancer[ICD-11: 2C25]P33316DUT
    T39054DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P33316DUT
    T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
    T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
    T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
    T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1

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