Buntansin A



Compound IDCDAMM02659
Common nameBuntansin A
IUPAC name7-methoxy-2-oxochromene-6-carboxylic acid
Molecular formulaC11H8O5

Experimental data

Retention time10.14
Adduct[M+H]+
Actual mz221.042
Theoretical mz221.044
Error8.03
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.4513

Identifiers and class information

Inchi keyGQYZDAIERJIQDI-UHFFFAOYSA-N
SmilesO=C1OC=2C=C(OC)C(=CC2C=C1)C(=O)O
SuperclassPhenylpropanoids and polyketides
ClassCoumarins 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)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)2
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)220.181
Computed dipole moment(dipole)3.891
Total solvent accessible surface area (SASA)417.441
Hydrophobic component of SASA (FOSA)92.868
Hydrophilic component of SASA (FISA)173.467
Pie component of the SASA (PISA)151.105
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)678.08
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)5.25
Free energy of solvation of dipole (dip^2/V)0.022324
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0125766
Globularity descriptor (glob)0.894179
Predicted polarizability in cubic angstroms (QPpolrz)21.142
Predicted hexadecane/gas partition coefficient (QPlogPC16)7.058
Predicted octanol/gas partition coefficient (QPlogPoct)11.414
Predicted water/gas partition coefficient (QPlogPw)9.126
Predicted octanol/water partition coefficient (QPlogPo/w)0.937
Predicted aqueous solubility (QPlogS)-2.028
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.292
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.157
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)56.821
Predicted brain/blood partition coefficient (QPlogBB)-1.003
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)28.35
Predicted skin permeability, log Kp (QPlogKp)-3.992
PM3 calculated ionization potential (IP(ev))9.598
PM3 calculated electron affinity (EA(eV))1.324
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)-0.703
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)63.835
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)95.981
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
P22303ACHEAcetylcholinesteraseT30082SEA
O43570CA12Carbonic anhydrase XIIT16987SEA
Q16790CA9Carbonic anhydrase IXT64567SEA
P21917DRD4Dopamine D4 receptorT24983SEA
P21397MAOAMonoamine oxidase AT83875SEA
P00915CA1Carbonic anhydrase IT13201SEA
P02766TTRTransthyretinT86462SEA
P05067APPBeta amyloid A4 proteinT87024SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P27338MAOBMonoamine oxidase BT83011SEA
P42330AKR1C3Aldo-keto-reductase family 1 member C3T60857SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P06401PGRProgesterone receptorT22939SEA
P18405SRD5A1Steroid 5-alpha-reductase 1T70309SEA
P29350PTPN6Protein-tyrosine phosphatase 1CT98264SEA
Q9HC97GPR35G-protein coupled receptor 35T56143SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
Q08499PDE4DPhosphodiesterase 4DT02001SEA
Q9Y251HPSEHeparanaseT47623SEA
P17936IGFBP3Insulin-like growth factor binding protein 3T33455SEA
O14980XPO1Exportin-1T51407SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
Q9NPC2KCNK9Potassium channel subfamily K member 9T57613SEA
P47989XDHXanthine dehydrogenaseT40954SEA
P22001KCNA3Voltage-gated potassium channel subunit Kv1.3T76914SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
P22736NR4A1Nuclear receptor subfamily 4 group A member 1T41119SEA
Q9Y256RCE1Prenyl protein specific proteaseT10756SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
O75581LRP6Low-density lipoprotein receptor-related protein 6T49755SEA
P00748F12Coagulation factor XIIT38509SEA
P49862KLK7Kallikrein-7T79155SEA
O15427SLC16A3Monocarboxylate transporter 4T31788SEA
P09936UCHL1Ubiquitin thioesterase L1T56051SEA
Q15717ELAVL1ELAV-like protein 1T78349SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T24983DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21917DRD4
T24983DI0370Schizophrenia[ICD-11: 6A20]P21917DRD4
T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
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
T60857DI0145Female pelvic pain[ICD-11: GA34]P42330AKR1C3
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
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
T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T02001DI0411Tonus and reflex abnormality[ICD-11: MB47]Q08499PDE4D
T47623DI0020African trypanosomiasis[ICD-11: 1F51]Q9Y251HPSE
T47623DI0310Ocular disease[ICD-11: N.A.]Q9Y251HPSE
T33455DI0115Dementia[ICD-11: 6D80-6D8Z]P17936IGFBP3
T51407DI0234Liposarcoma[ICD-11: 2B59]O14980XPO1
T51407DI0274Multiple myeloma[ICD-11: 2A83]O14980XPO1
T51407DI0395Stomach cancer[ICD-11: 2B72]O14980XPO1
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T76914DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P22001KCNA3
T76914DI0351Psoriasis[ICD-11: EA90]P22001KCNA3
T76914DI0352Psoriatic arthritis[ICD-11: FA21]P22001KCNA3
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T49755DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O75581LRP6
T38509DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P00748F12
T56051DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P09936UCHL1

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