Clusiparalicoline C



Compound IDCDAMM02399
Common nameClusiparalicoline C
IUPAC name7-(4-hydroxyphenyl)-2,2-dimethylchromen-5-ol
Molecular formulaC17H16O3

Experimental data

Retention time8.4
Adduct[M+H]+
Actual mz269.117
Theoretical mz269.117
Error0.83
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.8866

Identifiers and class information

Inchi keyKZMOGQPNVGDXEU-UHFFFAOYSA-N
SmilesOC=1C=CC(=CC1)C=2C=C(O)C=3C=CC(OC3C2)(C)C
SuperclassOrganoheterocyclic compounds
ClassBenzopyrans

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)3
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)268.312
Computed dipole moment(dipole)0.968
Total solvent accessible surface area (SASA)533.125
Hydrophobic component of SASA (FOSA)153.374
Hydrophilic component of SASA (FISA)101.324
Pie component of the SASA (PISA)278.427
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)901.599
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)2.25
Free energy of solvation of dipole (dip^2/V)0.0010384
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0059685
Globularity descriptor (glob)0.8466
Predicted polarizability in cubic angstroms (QPpolrz)30.661
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.657
Predicted octanol/gas partition coefficient (QPlogPoct)14.012
Predicted water/gas partition coefficient (QPlogPw)8.069
Predicted octanol/water partition coefficient (QPlogPo/w)3.371
Predicted aqueous solubility (QPlogS)-4.447
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.5
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.342
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1084.04
Predicted brain/blood partition coefficient (QPlogBB)-0.56
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)539.794
Predicted skin permeability, log Kp (QPlogKp)-2.118
PM3 calculated ionization potential (IP(ev))8.56
PM3 calculated electron affinity (EA(eV))0.481
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)0.395
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)50.782
Number of nitrogen and oxygen atoms (#NandO)3
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
P00533EGFREpidermal growth factor receptor erbB1T59328SwissTargetPrediction
P09874PARP1Poly [ADP-ribose] polymerase-1T06273SwissTargetPrediction
Q99720SIGMAR1Sigma opioid receptorT46360SwissTargetPrediction
Q9UBN7HDAC6Histone deacetylase 6T22274SwissTargetPrediction
P11926ODC1Ornithine decarboxylaseT60366SwissTargetPrediction and SEA
Q92731ESR2Estrogen receptor betaT80896SEA
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
P28845HSD11B111-beta-hydroxysteroid dehydrogenase 1T65200SwissTargetPrediction
P08254MMP3Matrix metalloproteinase 3T86702SwissTargetPrediction
P03372ESR1Estrogen receptor alphaT02506SEA
Q9BY41HDAC8Histone deacetylase 8T28887SwissTargetPrediction
P08069IGF1RInsulin-like growth factor I receptorT48069SwissTargetPrediction
P54760EPHB4Ephrin receptorT49507SwissTargetPrediction
P11309PIM1Serine/threonine-protein kinase PIM1T50594SwissTargetPrediction
P04626ERBB2Receptor protein-tyrosine kinase erbB-2T14597SwissTargetPrediction
P11474ESRRAEstrogen-related receptor alphaT72841SwissTargetPrediction
O95718ESRRBEstrogen-related receptor betaT42025SwissTargetPrediction
Q15118PDK1Pyruvate dehydrogenase kinase isoform 1T20891SwissTargetPrediction
P42345MTORSerine/threonine-protein kinase mTORT75243SwissTargetPrediction
O14757CHEK1Serine/threonine-protein kinase Chk1T62449SwissTargetPrediction
Q9H2K2TNKS2Tankyrase-2T38087SwissTargetPrediction
O95271TNKSTankyrase-1T83059SwissTargetPrediction
P14061HSD17B1Estradiol 17-beta-dehydrogenase 1T44011SwissTargetPrediction
P00519ABL1Tyrosine-protein kinase ABLT63505SwissTargetPrediction
P06276BCHEButyrylcholinesteraseT99799SwissTargetPrediction
P42858HTTHuntingtinT22496SwissTargetPrediction
P53667LIMK1LIM domain kinase 1T70840SwissTargetPrediction
P30291WEE1Serine/threonine-protein kinase WEE1T69991SwissTargetPrediction
Q16539MAPK14MAP kinase p38 alphaT65864SwissTargetPrediction
O60674JAK2Tyrosine-protein kinase JAK2T08391SwissTargetPrediction
P06213INSRInsulin receptorT85435SwissTargetPrediction
P55072VCPTransitional endoplasmic reticulum ATPaseT12646SwissTargetPrediction
P24941CDK2Cyclin-dependent kinase 2T70176SwissTargetPrediction
Q16831UPP1Uridine phosphorylase 1 (by homology)T97388SwissTargetPrediction
P36888FLT3Tyrosine-protein kinase receptor FLT3T74312SwissTargetPrediction
P11802CDK4Cyclin-dependent kinase 4T85799SwissTargetPrediction
Q13315ATMSerine-protein kinase ATMT97196SwissTargetPrediction
Q9P1W9PIM2Serine/threonine-protein kinase PIM2T07279SwissTargetPrediction
Q13535ATRSerine-protein kinase ATRT97155SwissTargetPrediction
Q86V86PIM3Serine/threonine-protein kinase PIM3T16596SwissTargetPrediction
P14679TYRTyrosinaseT97035SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T59328DI0030Angina pectoris[ICD-11: BA40]P00533EGFR
T59328DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00533EGFR
T59328DI0095Colorectal cancer[ICD-11: 2B91]P00533EGFR
T59328DI0121Diabetic foot ulcer[ICD-11: BD54]P00533EGFR
T59328DI0220Ischemia[ICD-11: 8B10-8B11]P00533EGFR
T59328DI0238Lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0303Non-small-cell lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0361Renal cell carcinoma[ICD-11: 2C90]P00533EGFR
T59328DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00533EGFR
T59328DI0420Unspecific body region injury[ICD-11: ND56]P00533EGFR
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
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
T22274DI0274Multiple myeloma[ICD-11: 2A83]Q9UBN7HDAC6
T22274DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UBN7HDAC6
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T65200DI0210Influenza[ICD-11: 1E30-1E32]P28845HSD11B1
T65200DI0239Lupus erythematosus[ICD-11: 4A40]P28845HSD11B1
T65200DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P28845HSD11B1
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
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T28887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9BY41HDAC8
T48069DI0276Multiple structural anomalies syndrome[ICD-11: LD2F]P08069IGF1R
T48069DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P08069IGF1R
T48069DI0408Thyrotoxicosis[ICD-11: 5A02]P08069IGF1R
T49507DI0060Brain cancer[ICD-11: 2A00]P54760EPHB4
T49507DI0111Cystic/dysplastic kidney disease[ICD-11: GB8Y]P54760EPHB4
T49507DI0238Lung cancer[ICD-11: 2C25]P54760EPHB4
T49507DI0261Metastatic meninges neoplasm[ICD-11: 2D51]P54760EPHB4
T49507DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]P54760EPHB4
T50594DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11309PIM1
T50594DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11309PIM1
T14597DI0062Breast cancer[ICD-11: 2C60-2C6Y]P04626ERBB2
T14597DI0238Lung cancer[ICD-11: 2C25]P04626ERBB2
T14597DI0346Prostate cancer[ICD-11: 2C82]P04626ERBB2
T72841DI0366Rheumatoid arthritis[ICD-11: FA20]P11474ESRRA
T20891DI0241Lymphoma[ICD-11: 2A80-2A86]Q15118PDK1
T75243DI0036Arteries/arterioles disorder[ICD-11: BD52]P42345MTOR
T75243DI0085Chronic myelomonocytic leukaemia[ICD-11: 2A40]P42345MTOR
T75243DI0274Multiple myeloma[ICD-11: 2A83]P42345MTOR
T75243DI0361Renal cell carcinoma[ICD-11: 2C90]P42345MTOR
T75243DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P42345MTOR
T75243DI0413Transplant rejection[ICD-11: NE84]P42345MTOR
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
T38087DI0321Ovarian cancer[ICD-11: 2C73]Q9H2K2TNKS2
T83059DI0060Brain cancer[ICD-11: 2A00]O95271TNKS
T83059DI0062Breast cancer[ICD-11: 2C60-2C6Y]O95271TNKS
T83059DI0321Ovarian cancer[ICD-11: 2C73]O95271TNKS
T83059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O95271TNKS
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
T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE
T22496DI0079Choreiform disorder[ICD-11: 8A01]P42858HTT
T69991DI0321Ovarian cancer[ICD-11: 2C73]P30291WEE1
T69991DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P30291WEE1
T69991DI0429Uterine ligament/parametrium/uterine adnexa neoplasm[ICD-11: 2C72]P30291WEE1
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
T85435DI0009Acute diabete complication[ICD-11: 5A2Y]P06213INSR
T85435DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P06213INSR
T12646DI0012Acute myeloid leukaemia[ICD-11: 2A60]P55072VCP
T12646DI0274Multiple myeloma[ICD-11: 2A83]P55072VCP
T12646DI0284Myelodysplastic syndrome[ICD-11: 2A37]P55072VCP
T12646DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P55072VCP
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
T97388DI0292Nasopharyngitis[ICD-11: CA00]Q16831UPP1
T74312DI0012Acute myeloid leukaemia[ICD-11: 2A60]P36888FLT3
T74312DI0058Bone/articular cartilage neoplasm[ICD-11: 2F7B]P36888FLT3
T74312DI0095Colorectal cancer[ICD-11: 2B91]P36888FLT3
T74312DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P36888FLT3
T74312DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P36888FLT3
T74312DI0248Mastocytosis[ICD-11: 2A21]P36888FLT3
T74312DI0250Mature B-cell lymphoma[ICD-11: 2A85]P36888FLT3
T74312DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P36888FLT3
T85799DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11802CDK4
T85799DI0238Lung cancer[ICD-11: 2C25]P11802CDK4
T85799DI0351Psoriasis[ICD-11: EA90]P11802CDK4
T97196DI0060Brain cancer[ICD-11: 2A00]Q13315ATM
T97196DI0238Lung cancer[ICD-11: 2C25]Q13315ATM
T97196DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q13315ATM
T07279DI0274Multiple myeloma[ICD-11: 2A83]Q9P1W9PIM2
T07279DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9P1W9PIM2
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
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR

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