Capsiate



Compound IDCDAMM02262
Common nameCapsiate
IUPAC name(4-hydroxy-3-methoxyphenyl)methyl 8-methylnon-6-enoate
Molecular formulaC18H26O4

Experimental data

Retention time12.71
Adduct[M+H]+
Actual mz307.191
Theoretical mz307.19
Error1.71
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.056

Identifiers and class information

Inchi keyZICNYIDDNJYKCP-SOFGYWHQSA-N
SmilesO=C(OCC1=CC=C(O)C(OC)=C1)CCCCC=CC(C)C
SuperclassBenzenoids
ClassPhenols

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)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)10
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)306.401
Computed dipole moment(dipole)3.029
Total solvent accessible surface area (SASA)698.834
Hydrophobic component of SASA (FOSA)480.753
Hydrophilic component of SASA (FISA)101.777
Pie component of the SASA (PISA)116.304
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1182.68
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)3.5
Free energy of solvation of dipole (dip^2/V)0.0077584
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0050083
Globularity descriptor (glob)0.773931
Predicted polarizability in cubic angstroms (QPpolrz)35.867
Predicted hexadecane/gas partition coefficient (QPlogPC16)11.041
Predicted octanol/gas partition coefficient (QPlogPoct)14.437
Predicted water/gas partition coefficient (QPlogPw)5.591
Predicted octanol/water partition coefficient (QPlogPo/w)4.66
Predicted aqueous solubility (QPlogS)-6.099
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.39
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.745
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1073.37
Predicted brain/blood partition coefficient (QPlogBB)-1.172
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)534.053
Predicted skin permeability, log Kp (QPlogKp)-2.025
PM3 calculated ionization potential (IP(ev))9.019
PM3 calculated electron affinity (EA(eV))-0.054
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)0.723
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)67.076
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)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
P02766TTRTransthyretinT86462SEA
P05067APPBeta amyloid A4 proteinT87024SEA
P42336PIK3CAPI3-kinase p110-alpha subunitT80276SwissTargetPrediction
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
Q96RJ0TAAR1Trace amine-associated receptor 1 (by homology)T99524SwissTargetPrediction
Q9UBN7HDAC6Histone deacetylase 6T22274SwissTargetPrediction
P11926ODC1Ornithine decarboxylaseT60366SwissTargetPrediction and SEA
Q8NER1TRPV1Vanilloid receptorT83193SEA
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P06746POLBDNA polymerase beta (by homology)T06958SwissTargetPrediction
Q7Z2W7TRPM8Transient receptor potential cation channel subfamily M member 8T41955SEA
Q13547HDAC1Histone deacetylase 1T68547SwissTargetPrediction
P21728DRD1Dopamine D1 receptorT22118SwissTargetPrediction
P04626ERBB2Receptor protein-tyrosine kinase erbB-2T14597SwissTargetPrediction
P42345MTORSerine/threonine-protein kinase mTORT75243SwissTargetPrediction
O14757CHEK1Serine/threonine-protein kinase Chk1T62449SwissTargetPrediction
P11802CDK4Cyclin-dependent kinase 4T85799SwissTargetPrediction
P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
P45452MMP13Matrix metalloproteinase 13T34296SwissTargetPrediction
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
P18054ALOX12Arachidonate 12-lipoxygenaseT35527SwissTargetPrediction
Q09472EP300Histone acetyltransferase p300T25956SEA
P47871GCGRGlucagon receptorT60182SwissTargetPrediction and SEA
P08581METHepatocyte growth factor receptorT40474SEA
Q15078CDK5R1Cyclin-dependent kinase 5/CDK5 activator 1T09513SwissTargetPrediction
P25098GRK2G-protein coupled receptor kinase 2T62548SwissTargetPrediction
P04629NTRK1Nerve growth factor receptor Trk-AT07173SwissTargetPrediction
Q13093PLA2G7LDL-associated phospholipase A2T69912SwissTargetPrediction
P43490NAMPTNicotinamide phosphoribosyltransferaseT54582SwissTargetPrediction
P16234PDGFRAPlatelet-derived growth factor receptorT53524SwissTargetPrediction
Q13526PIN1Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1T16308SwissTargetPrediction
P10636MAPTMicrotubule-associated protein tauT45593SwissTargetPrediction and SEA
Q04760GLO1Glyoxalase IT88285SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P37840SNCAAlpha-synucleinT03644SwissTargetPrediction
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
P00488F13A1Coagulation factor XIIIT66925SwissTargetPrediction
Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA
P24593IGFBP5Insulin-like growth factor binding protein 5T17008SEA
P41586ADCYAP1R1Pituitary adenylate cyclase-activating polypeptide type I receptorT92185SEA
Q9NYN9PTPN13FAP-1 messenger RNAT09672SEA
P01100FOSProto-oncogene c-FosT28025SEA
Q9NR20DYRK4Dual-specificity tyrosine-phosphorylation regulated kinase 4T20542SEA
Q8N183NDUFAF2HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2T01453SEA
Q9P0J0NDUFA13Mitochondrial complex IT82391SEA
Q9Y6M9NDUFB9HUMAN NADH:ubiquinone oxidoreductase subunit B9T01465SEA
Q8N183NDUFAF2HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2T01453SEA
P03897MT-ND3NADH dehydrogenaseT77195SEA
O75751EMTHOrganic cation transporter 3T55948SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
T80276DI0062Breast cancer[ICD-11: 2C60-2C6Y]P42336PIK3CA
T80276DI0151Follicular lymphoma[ICD-11: 2A80]P42336PIK3CA
T80276DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P42336PIK3CA
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T99524DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q96RJ0TAAR1
T99524DI0149Focal/segmental autonomic disorder[ICD-11: 8D8A]Q96RJ0TAAR1
T99524DI0290Narcolepsy[ICD-11: 7A20]Q96RJ0TAAR1
T22274DI0274Multiple myeloma[ICD-11: 2A83]Q9UBN7HDAC6
T22274DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UBN7HDAC6
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
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T41955DI0422Upper respiratory tract disorder[ICD-11: CA0Z]Q7Z2W7TRPM8
T68547DI0274Multiple myeloma[ICD-11: 2A83]Q13547HDAC1
T68547DI0283Mycosis fungoides[ICD-11: 2B01]Q13547HDAC1
T22118DI0003Abortion[ICD-11: JA00]P21728DRD1
T22118DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21728DRD1
T22118DI0190Hypertension[ICD-11: BA00-BA04]P21728DRD1
T22118DI0331Parkinsonism[ICD-11: 8A00]P21728DRD1
T14597DI0062Breast cancer[ICD-11: 2C60-2C6Y]P04626ERBB2
T14597DI0238Lung cancer[ICD-11: 2C25]P04626ERBB2
T14597DI0346Prostate cancer[ICD-11: 2C82]P04626ERBB2
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
T85799DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11802CDK4
T85799DI0238Lung cancer[ICD-11: 2C25]P11802CDK4
T85799DI0351Psoriasis[ICD-11: EA90]P11802CDK4
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
T34296DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45452MMP13
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T25956DI0346Prostate cancer[ICD-11: 2C82]Q09472EP300
T25956DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q09472EP300
T60182DI0193Hypo-glycaemia[ICD-11: 5A41]P47871GCGR
T40474DI0238Lung cancer[ICD-11: 2C25]P08581MET
T40474DI0303Non-small-cell lung cancer[ICD-11: 2C25]P08581MET
T40474DI0407Thyroid cancer[ICD-11: 2D10]P08581MET
T07173DI0303Non-small-cell lung cancer[ICD-11: 2C25]P04629NTRK1
T07173DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04629NTRK1
T69912DI0025Alzheimer disease[ICD-11: 8A20]Q13093PLA2G7
T69912DI0035Arterial occlusive disease[ICD-11: BD40]Q13093PLA2G7
T69912DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]Q13093PLA2G7
T54582DI0231Leukaemia[ICD-11: 2A60-2B33]P43490NAMPT
T54582DI0241Lymphoma[ICD-11: 2A80-2A86]P43490NAMPT
T54582DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P43490NAMPT
T53524DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P16234PDGFRA
T53524DI0225Kaposi sarcoma[ICD-11: 2B57]P16234PDGFRA
T53524DI0403Thrombocytopenia[ICD-11: 3B64]P16234PDGFRA
T16308DI0238Lung cancer[ICD-11: 2C25]Q13526PIN1
T45593DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10636MAPT
T45593DI0025Alzheimer disease[ICD-11: 8A20]P10636MAPT
T45593DI0265Mild neurocognitive disorder[ICD-11: 6D71]P10636MAPT
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T03644DI0025Alzheimer disease[ICD-11: 8A20]P37840SNCA
T03644DI0044Autonomic nervous system disorder[ICD-11: 8D87]P37840SNCA
T03644DI0331Parkinsonism[ICD-11: 8A00]P37840SNCA
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1
T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1
T92185DI0264Migraine[ICD-11: 8A80]P41586ADCYAP1R1
T82391DI0069Cardiomyopathy[ICD-11: BC43]Q9P0J0NDUFA13
T77195DI0331Parkinsonism[ICD-11: 8A00]P03897MT-ND3

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