Kanzonol V



Compound IDCDAMM01279
Common nameKanzonol V
IUPAC name8-[6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]-2,2-dimethylchromen-5-ol
Molecular formulaC24H24O4

Experimental data

Retention time0.3
Adduct[M+NH4]+
Actual mz394.202
Theoretical mz394.201
Error2.99
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9361

Identifiers and class information

Inchi keyAKOSXIFOBUWPLU-UHFFFAOYSA-N
SmilesOC=1C=CC(C=2OC3=CC(O)=C(C=C3C2)CC=C(C)C)=C4OC(C=CC14)(C)C
SuperclassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids

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)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)376.451
Computed dipole moment(dipole)2.277
Total solvent accessible surface area (SASA)683.212
Hydrophobic component of SASA (FOSA)333.425
Hydrophilic component of SASA (FISA)76.806
Pie component of the SASA (PISA)272.982
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1223.3
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)2.75
Free energy of solvation of dipole (dip^2/V)0.0042393
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0056924
Globularity descriptor (glob)0.809653
Predicted polarizability in cubic angstroms (QPpolrz)42.841
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.517
Predicted octanol/gas partition coefficient (QPlogPoct)18.376
Predicted water/gas partition coefficient (QPlogPw)8.498
Predicted octanol/water partition coefficient (QPlogPo/w)5.377
Predicted aqueous solubility (QPlogS)-6.839
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.707
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.914
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1851.62
Predicted brain/blood partition coefficient (QPlogBB)-0.459
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)962.815
Predicted skin permeability, log Kp (QPlogKp)-1.589
PM3 calculated ionization potential (IP(ev))8.218
PM3 calculated electron affinity (EA(eV))0.479
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)1.141
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)54.821
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
P15144ANPEPAminopeptidase NT67272SwissTargetPrediction
P11926ODC1Ornithine decarboxylaseT60366SEA
O60885BRD4Bromodomain-containing protein 4T00407SwissTargetPrediction
P04150NR3C1Glucocorticoid receptorT40016SwissTargetPrediction
P06401PGRProgesterone receptorT22939SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SEA
P08253MMP2Matrix metalloproteinase 2T68251SwissTargetPrediction
P22894MMP8Matrix metalloproteinase 8T08856SwissTargetPrediction
P08254MMP3Matrix metalloproteinase 3T86702SwissTargetPrediction
P14780MMP9Matrix metalloproteinase 9T54156SwissTargetPrediction
P03956MMP1Matrix metalloproteinase 1T52450SwissTargetPrediction
P08069IGF1RInsulin-like growth factor I receptorT48069SwissTargetPrediction
P21731TBXA2RThromboxane A2 receptorT76198SwissTargetPrediction
P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
O14965AURKASerine/threonine-protein kinase Aurora-AT87675SwissTargetPrediction
Q9NZJ5EIF2AK3Eukaryotic translation initiation factor 2-alpha kinase 3T13176SwissTargetPrediction
P45452MMP13Matrix metalloproteinase 13T34296SwissTargetPrediction
P78536ADAM17ADAM17T82393SwissTargetPrediction
Q16769QPCTGlutaminyl-peptide cyclotransferaseT46245SwissTargetPrediction
Q9Y233PDE10APhosphodiesterase 10A (by homology)T84133SwissTargetPrediction
P21589NT5E5'-nucleotidaseT65116SwissTargetPrediction
P09237MMP7Matrix metalloproteinase 7T73475SwissTargetPrediction
P13497BMP1Bone morphogenetic protein 1T53350SwissTargetPrediction
P25105PTAFRPlatelet activating factor receptorT87023SwissTargetPrediction
P14679TYRTyrosinaseT97035SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
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
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
T08856DI0366Rheumatoid arthritis[ICD-11: FA20]P22894MMP8
T86702DI0101Corneal disease[ICD-11: 9A76-9A78]P08254MMP3
T86702DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P08254MMP3
T86702DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P08254MMP3
T86702DI0275Multiple sclerosis[ICD-11: 8A40]P08254MMP3
T86702DI0287Myocardial infarction[ICD-11: BA41-BA43]P08254MMP3
T86702DI0320Osteoarthritis[ICD-11: FA00-FA05]P08254MMP3
T86702DI0366Rheumatoid arthritis[ICD-11: FA20]P08254MMP3
T54156DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P14780MMP9
T54156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P14780MMP9
T54156DI0395Stomach cancer[ICD-11: 2B72]P14780MMP9
T54156DI0419Ulcerative colitis[ICD-11: DD71]P14780MMP9
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T48069DI0276Multiple structural anomalies syndrome[ICD-11: LD2F]P08069IGF1R
T48069DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P08069IGF1R
T48069DI0408Thyrotoxicosis[ICD-11: 5A02]P08069IGF1R
T76198DI0102Coronary atherosclerosis[ICD-11: BA52]P21731TBXA2R
T76198DI0121Diabetic foot ulcer[ICD-11: BD54]P21731TBXA2R
T76198DI0287Myocardial infarction[ICD-11: BA41-BA43]P21731TBXA2R
T76198DI0378Sexual dysfunction[ICD-11: HA00-HA01]P21731TBXA2R
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
T87675DI0009Acute diabete complication[ICD-11: 5A2Y]O14965AURKA
T87675DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14965AURKA
T13176DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q9NZJ5EIF2AK3
T34296DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45452MMP13
T82393DI0062Breast cancer[ICD-11: 2C60-2C6Y]P78536ADAM17
T82393DI0366Rheumatoid arthritis[ICD-11: FA20]P78536ADAM17
T46245DI0115Dementia[ICD-11: 6D80-6D8Z]Q16769QPCT
T84133DI0079Choreiform disorder[ICD-11: 8A01]Q9Y233PDE10A
T84133DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q9Y233PDE10A
T84133DI0218Irritable bowel syndrome[ICD-11: DD91]Q9Y233PDE10A
T84133DI0370Schizophrenia[ICD-11: 6A20]Q9Y233PDE10A
T84133DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9Y233PDE10A
T65116DI0321Ovarian cancer[ICD-11: 2C73]P21589NT5E
T65116DI0326Pancreatic cancer[ICD-11: 2C10]P21589NT5E
T65116DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P21589NT5E
T73475DI0238Lung cancer[ICD-11: 2C25]P09237MMP7
T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR

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