Kazinol H



Compound IDCDAMM01539
Common nameKazinol H
IUPAC name6-[7-hydroxy-6-(2-methylbut-3-en-2-yl)-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-8-ol
Molecular formulaC30H36O4

Experimental data

Retention time17.16
Adduct[M+H]+
Actual mz461.266
Theoretical mz461.268
Error5.58
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.5989

Identifiers and class information

Inchi keyQRZIJQZCIHKOHL-CYLJNIGPNA-N
SmilesOC=1C=C(C(=C2C=CC(OC12)(C)C)CC=C(C)C)C3OC4=CC(O)=C(C=C4CC3)C(C=C)(C)C
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Pharmacokinetic properties

Number of descriptor values(#stars)3
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)6
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)460.612
Computed dipole moment(dipole)2.743
Total solvent accessible surface area (SASA)755.235
Hydrophobic component of SASA (FOSA)542.247
Hydrophilic component of SASA (FISA)70.059
Pie component of the SASA (PISA)142.929
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1474.39
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)3
Free energy of solvation of dipole (dip^2/V)0.0051037
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0056176
Globularity descriptor (glob)0.829515
Predicted polarizability in cubic angstroms (QPpolrz)50.363
Predicted hexadecane/gas partition coefficient (QPlogPC16)13.781
Predicted octanol/gas partition coefficient (QPlogPoct)21.029
Predicted water/gas partition coefficient (QPlogPw)7.546
Predicted octanol/water partition coefficient (QPlogPo/w)6.785
Predicted aqueous solubility (QPlogS)-7.74
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.217
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.972
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2145.53
Predicted brain/blood partition coefficient (QPlogBB)-0.477
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1129.02
Predicted skin permeability, log Kp (QPlogKp)-1.731
PM3 calculated ionization potential (IP(ev))8.714
PM3 calculated electron affinity (EA(eV))0.348
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)1.715
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)53.571
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)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
P43405SYKTyrosine-protein kinase SYKT62431SwissTargetPrediction
P29275ADORA2BAdenosine A2b receptorT86679SwissTargetPrediction
P11926ODC1Ornithine decarboxylaseT60366SEA
Q8NER1TRPV1Vanilloid receptorT83193SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
Q15118PDK1Pyruvate dehydrogenase kinase isoform 1T20891SwissTargetPrediction
P14061HSD17B1Estradiol 17-beta-dehydrogenase 1T44011SwissTargetPrediction
O60674JAK2Tyrosine-protein kinase JAK2T08391SwissTargetPrediction
P24941CDK2Cyclin-dependent kinase 2T70176SwissTargetPrediction
Q13535ATRSerine-protein kinase ATRT97155SwissTargetPrediction
O14965AURKASerine/threonine-protein kinase Aurora-AT87675SwissTargetPrediction
P30559OXTROxytocin receptor (by homology)T84486SwissTargetPrediction
P00742F10Thrombin and coagulation factor XT84631SwissTargetPrediction
P23458JAK1Tyrosine-protein kinase JAK1T62460SwissTargetPrediction
P08238HSP90AB1Heat shock protein HSP 90-betaT96623SwissTargetPrediction
Q13093PLA2G7LDL-associated phospholipase A2T69912SwissTargetPrediction
P20839IMPDH1Inosine-5'-monophosphate dehydrogenase 1T40111SwissTargetPrediction
P12268IMPDH2Inosine-5'-monophosphate dehydrogenase 2T89360SwissTargetPrediction
P14679TYRTyrosinaseT97035SEA
Q9Y2T6GPR55G-protein coupled receptor 55T87670SwissTargetPrediction
P01042KNG1Kininogen-1T30731SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T62431DI0403Thrombocytopenia[ICD-11: 3B64]P43405SYK
T86679DI0180Herpes simplex infection[ICD-11: 1F00]P29275ADORA2B
T86679DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P29275ADORA2B
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
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
T20891DI0241Lymphoma[ICD-11: 2A80-2A86]Q15118PDK1
T08391DI0039Atopic eczema[ICD-11: EA80]O60674JAK2
T08391DI0286Myeloproliferative neoplasm[ICD-11: 2A20]O60674JAK2
T08391DI0366Rheumatoid arthritis[ICD-11: FA20]O60674JAK2
T08391DI0404Thrombocytosis[ICD-11: 3B63]O60674JAK2
T70176DI0060Brain cancer[ICD-11: 2A00]P24941CDK2
T70176DI0062Breast cancer[ICD-11: 2C60-2C6Y]P24941CDK2
T70176DI0238Lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0241Lymphoma[ICD-11: 2A80-2A86]P24941CDK2
T70176DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P24941CDK2
T70176DI0303Non-small-cell lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P24941CDK2
T70176DI0406Thymoma[ICD-11: 2C27]P24941CDK2
T97155DI0238Lung cancer[ICD-11: 2C25]Q13535ATR
T97155DI0241Lymphoma[ICD-11: 2A80-2A86]Q13535ATR
T97155DI0249Mature B-cell leukaemia[ICD-11: 2A82]Q13535ATR
T97155DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q13535ATR
T87675DI0009Acute diabete complication[ICD-11: 5A2Y]O14965AURKA
T87675DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14965AURKA
T84486DI0009Acute diabete complication[ICD-11: 5A2Y]P30559OXTR
T84486DI0041Autism spectrum disorder[ICD-11: 6A02]P30559OXTR
T84486DI0340Postpartum haemorrhage[ICD-11: JA43]P30559OXTR
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
T62460DI0039Atopic eczema[ICD-11: EA80]P23458JAK1
T62460DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P23458JAK1
T62460DI0366Rheumatoid arthritis[ICD-11: FA20]P23458JAK1
T62460DI0404Thrombocytosis[ICD-11: 3B63]P23458JAK1
T96623DI0062Breast cancer[ICD-11: 2C60-2C6Y]P08238HSP90AB1
T96623DI0238Lung cancer[ICD-11: 2C25]P08238HSP90AB1
T96623DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P08238HSP90AB1
T96623DI0249Mature B-cell leukaemia[ICD-11: 2A82]P08238HSP90AB1
T96623DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P08238HSP90AB1
T96623DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P08238HSP90AB1
T96623DI0395Stomach cancer[ICD-11: 2B72]P08238HSP90AB1
T69912DI0025Alzheimer disease[ICD-11: 8A20]Q13093PLA2G7
T69912DI0035Arterial occlusive disease[ICD-11: BD40]Q13093PLA2G7
T69912DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]Q13093PLA2G7
T40111DI0062Breast cancer[ICD-11: 2C60-2C6Y]P20839IMPDH1
T40111DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P20839IMPDH1
T40111DI0250Mature B-cell lymphoma[ICD-11: 2A85]P20839IMPDH1
T40111DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P20839IMPDH1
T40111DI0413Transplant rejection[ICD-11: NE84]P20839IMPDH1
T89360DI0413Transplant rejection[ICD-11: NE84]P12268IMPDH2
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T87670DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q9Y2T6GPR55
T30731DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P01042KNG1

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