Garcinielliptone FA



Compound IDCDAMM01577
Common nameGarcinielliptone FA
IUPAC name1-(3-hydroxyphenyl)-2,7-dimethyl-2-(3-methylbut-2-enyl)-4-(3-methylbut-3-enyl)-3-prop-1-en-2-yloct-6-en-1-one
Molecular formulaC29H42O2

Experimental data

Retention time15.77
Adduct[M+Na]+
Actual mz445.31
Theoretical mz445.307
Error7.15
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.1734

Identifiers and class information

Inchi keyMTCPKFHUPWTJSP-ILKCVVHLNA-N
SmilesO=C(C=1C=CC=C(O)C1)C(C)(CC=C(C)C)C(C(=C)C)C(CC=C(C)C)CCC(=C)C
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)4
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)13
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)422.65
Computed dipole moment(dipole)2.191
Total solvent accessible surface area (SASA)751.181
Hydrophobic component of SASA (FOSA)534.502
Hydrophilic component of SASA (FISA)67.234
Pie component of the SASA (PISA)149.445
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1482.78
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)2.75
Free energy of solvation of dipole (dip^2/V)0.0032376
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0036609
Globularity descriptor (glob)0.837152
Predicted polarizability in cubic angstroms (QPpolrz)46.267
Predicted hexadecane/gas partition coefficient (QPlogPC16)13.63
Predicted octanol/gas partition coefficient (QPlogPoct)17.781
Predicted water/gas partition coefficient (QPlogPw)4.306
Predicted octanol/water partition coefficient (QPlogPo/w)7.202
Predicted aqueous solubility (QPlogS)-6.86
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.086
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.88
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2282.02
Predicted brain/blood partition coefficient (QPlogBB)-0.86
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1206.84
Predicted skin permeability, log Kp (QPlogKp)-0.984
PM3 calculated ionization potential (IP(ev))9.42
PM3 calculated electron affinity (EA(eV))0.408
Number of likely metabolic reactions (#metab)11
Prediction of binding to human serum albumin (QPlogKhsa)1.609
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)41.129
Number of nitrogen and oxygen atoms (#NandO)2
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
P00533EGFREpidermal growth factor receptor erbB1T59328SwissTargetPrediction
P22303ACHEAcetylcholinesteraseT30082SwissTargetPrediction
P43405SYKTyrosine-protein kinase SYKT62431SwissTargetPrediction
P34913EPHX2Epoxide hydrataseT35734SwissTargetPrediction
P08908HTR1ASerotonin 1a (5-HT1a) receptorT78709SwissTargetPrediction
P35354PTGS2Cyclooxygenase-2T66665SwissTargetPrediction
Q92731ESR2Estrogen receptor betaT80896SwissTargetPrediction
P35968KDRVascular endothelial growth factor receptor 2T80975SwissTargetPrediction
P06746POLBDNA polymerase beta (by homology)T06958SwissTargetPrediction
P03372ESR1Estrogen receptor alphaT02506SwissTargetPrediction
P08069IGF1RInsulin-like growth factor I receptorT48069SwissTargetPrediction
Q9UM73ALKALK tyrosine kinase receptorT56418SwissTargetPrediction
P25100ADRA1DAlpha-1d adrenergic receptorT53381SwissTargetPrediction
P35368ADRA1BAlpha-1b adrenergic receptorT29500SwissTargetPrediction
P35270SPRSubstance-P receptorT47094SwissTargetPrediction
P30559OXTROxytocin receptor (by homology)T84486SwissTargetPrediction
P23946CMA1ChymaseT05114SwissTargetPrediction
Q9HAN5TRP1Cationic trypsinogenT27602SwissTargetPrediction
O00767SCDAcyl-CoA desaturaseT10897SwissTargetPrediction
P35348ADRA1AAlpha-1a adrenergic receptorT92609SwissTargetPrediction
P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
P32246CCR1C-C chemokine receptor type 1T16016SwissTargetPrediction
Q05397PTK2Focal adhesion kinase 1T15068SwissTargetPrediction
Q5S007LRRK2Leucine-rich repeat serine/threonine-protein kinase 2T08123SwissTargetPrediction
P12931SRCTyrosine-protein kinase SRCT85943SwissTargetPrediction
P25774CTSSCathepsin ST68290SwissTargetPrediction
P47898HTR5ASerotonin 5a (5-HT5a) receptorT15571SwissTargetPrediction
P48039MTNR1AMelatonin receptor 1AT97613SwissTargetPrediction
P49286MTNR1BMelatonin receptor 1BT48268SwissTargetPrediction
Q9Y251HPSEHeparanaseT47623SwissTargetPrediction
Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
P04629NTRK1Nerve growth factor receptor Trk-AT07173SwissTargetPrediction
Q92793CREBBPCREB-binding protein/p53T03634SwissTargetPrediction
P32745SSTR3Somatostatin receptor 3T13644SwissTargetPrediction
Q00987MDM2p53-binding protein Mdm-2T00176SwissTargetPrediction
O76074PDE5APhosphodiesterase 5AT07663SwissTargetPrediction
Q13976PRKG1cGMP-dependent protein kinase 1 betaT78543SwissTargetPrediction
Q04759PRKCQProtein kinase C thetaT23995SwissTargetPrediction
P08151GLI1Zinc finger protein GLI1T40890SwissTargetPrediction
Q16875PFKFB36-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3T23787SwissTargetPrediction
O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SwissTargetPrediction
P30536TSPOTranslocator protein (by homology)T75440SwissTargetPrediction
P43490NAMPTNicotinamide phosphoribosyltransferaseT54582SwissTargetPrediction
P51685CCR8C-C chemokine receptor type 8T20575SwissTargetPrediction
P22460KCNA5Voltage-gated potassium channel subunit Kv1.5T17569SwissTargetPrediction
P22001KCNA3Voltage-gated potassium channel subunit Kv1.3T76914SwissTargetPrediction
Q05513PRKCZProtein kinase C (PKC)T59190SwissTargetPrediction
O95180CACNA1HVoltage-gated T-type calcium channel alpha-1H subunitT54644SwissTargetPrediction
Q99500S1PR3Sphingosine 1-phosphate receptor Edg-3T11241SwissTargetPrediction

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
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
T62431DI0403Thrombocytopenia[ICD-11: 3B64]P43405SYK
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T78709DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P08908HTR1A
T78709DI0117Depression[ICD-11: 6A70-6A7Z]P08908HTR1A
T78709DI0190Hypertension[ICD-11: BA00-BA04]P08908HTR1A
T78709DI0264Migraine[ICD-11: 8A80]P08908HTR1A
T78709DI0270Mood disorder[ICD-11: 6A60-6E23]P08908HTR1A
T66665DI0087Chronic pain[ICD-11: MG30]P35354PTGS2
T66665DI0145Female pelvic pain[ICD-11: GA34]P35354PTGS2
T66665DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P35354PTGS2
T66665DI0207Indeterminate colitis[ICD-11: DD72]P35354PTGS2
T66665DI0227Knee osteoarthritis[ICD-11: FA01]P35354PTGS2
T66665DI0320Osteoarthritis[ICD-11: FA00-FA05]P35354PTGS2
T66665DI0324Pain[ICD-11: MG30-MG3Z]P35354PTGS2
T66665DI0366Rheumatoid arthritis[ICD-11: FA20]P35354PTGS2
T66665DI0416Tuberculosis[ICD-11: 1B10-1B12]P35354PTGS2
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
T80975DI0062Breast cancer[ICD-11: 2C60-2C6Y]P35968KDR
T80975DI0095Colorectal cancer[ICD-11: 2B91]P35968KDR
T80975DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P35968KDR
T80975DI0244Malignant digestive organ neoplasm[ICD-11: 2C11]P35968KDR
T80975DI0361Renal cell carcinoma[ICD-11: 2C90]P35968KDR
T80975DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35968KDR
T80975DI0395Stomach cancer[ICD-11: 2B72]P35968KDR
T80975DI0403Thrombocytopenia[ICD-11: 3B64]P35968KDR
T80975DI0407Thyroid cancer[ICD-11: 2D10]P35968KDR
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T48069DI0276Multiple structural anomalies syndrome[ICD-11: LD2F]P08069IGF1R
T48069DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P08069IGF1R
T48069DI0408Thyrotoxicosis[ICD-11: 5A02]P08069IGF1R
T56418DI0238Lung cancer[ICD-11: 2C25]Q9UM73ALK
T56418DI0251Mature T-cell lymphoma[ICD-11: 2A90]Q9UM73ALK
T56418DI0303Non-small-cell lung cancer[ICD-11: 2C25]Q9UM73ALK
T53381DI0166Glaucoma[ICD-11: 9C61]P25100ADRA1D
T53381DI0175Heart failure[ICD-11: BD10-BD1Z]P25100ADRA1D
T53381DI0190Hypertension[ICD-11: BA00-BA04]P25100ADRA1D
T53381DI0348Prostate hyperplasia[ICD-11: GA90]P25100ADRA1D
T53381DI0378Sexual dysfunction[ICD-11: HA00-HA01]P25100ADRA1D
T53381DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P25100ADRA1D
T29500DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P35368ADRA1B
T29500DI0190Hypertension[ICD-11: BA00-BA04]P35368ADRA1B
T29500DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]P35368ADRA1B
T29500DI0308Obesity[ICD-11: 5B80-5B81]P35368ADRA1B
T29500DI0324Pain[ICD-11: MG30-MG3Z]P35368ADRA1B
T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
T84486DI0009Acute diabete complication[ICD-11: 5A2Y]P30559OXTR
T84486DI0041Autism spectrum disorder[ICD-11: 6A02]P30559OXTR
T84486DI0340Postpartum haemorrhage[ICD-11: JA43]P30559OXTR
T05114DI0039Atopic eczema[ICD-11: EA80]P23946CMA1
T05114DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P23946CMA1
T05114DI0169Gram-positive bacterial infection[ICD-11: 1B74-1F40]P23946CMA1
T05114DI0175Heart failure[ICD-11: BD10-BD1Z]P23946CMA1
T05114DI0229Left ventricular failure[ICD-11: BD11]P23946CMA1
T05114DI0287Myocardial infarction[ICD-11: BA41-BA43]P23946CMA1
T27602DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9HAN5TRP1
T27602DI0274Multiple myeloma[ICD-11: 2A83]Q9HAN5TRP1
T10897DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O00767SCD
T92609DI0190Hypertension[ICD-11: BA00-BA04]P35348ADRA1A
T92609DI0348Prostate hyperplasia[ICD-11: GA90]P35348ADRA1A
T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
T16016DI0120Diabetes mellitus[ICD-11: 5A10]P32246CCR1
T16016DI0366Rheumatoid arthritis[ICD-11: FA20]P32246CCR1
T15068DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]Q05397PTK2
T15068DI0321Ovarian cancer[ICD-11: 2C73]Q05397PTK2
T15068DI0326Pancreatic cancer[ICD-11: 2C10]Q05397PTK2
T15068DI0334Peritoneal cancer[ICD-11: 2C51]Q05397PTK2
T15068DI0356Pulmonary hypertension[ICD-11: BB01]Q05397PTK2
T15068DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q05397PTK2
T08123DI0331Parkinsonism[ICD-11: 8A00]Q5S007LRRK2
T85943DI0062Breast cancer[ICD-11: 2C60-2C6Y]P12931SRC
T85943DI0220Ischemia[ICD-11: 8B10-8B11]P12931SRC
T85943DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P12931SRC
T85943DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P12931SRC
T68290DI0042Autoimmune disease[ICD-11: 4A40-4A45]P25774CTSS
T68290DI0092Coeliac disease[ICD-11: DA95]P25774CTSS
T68290DI0107Crohn disease[ICD-11: DD70]P25774CTSS
T68290DI0120Diabetes mellitus[ICD-11: 5A10]P25774CTSS
T68290DI0163General pain disorder[ICD-11: 8E43]P25774CTSS
T68290DI0324Pain[ICD-11: MG30-MG3Z]P25774CTSS
T68290DI0382Sjogren syndrome[ICD-11: 4A43]P25774CTSS
T15571DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P47898HTR5A
T97613DI0214Insomnia[ICD-11: 7A00-7A0Z]P48039MTNR1A
T48268DI0214Insomnia[ICD-11: 7A00-7A0Z]P49286MTNR1B
T47623DI0020African trypanosomiasis[ICD-11: 1F51]Q9Y251HPSE
T47623DI0310Ocular disease[ICD-11: N.A.]Q9Y251HPSE
T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD
T07173DI0303Non-small-cell lung cancer[ICD-11: 2C25]P04629NTRK1
T07173DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04629NTRK1
T03634DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q92793CREBBP
T03634DI0346Prostate cancer[ICD-11: 2C82]Q92793CREBBP
T03634DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92793CREBBP
T03634DI0399Systemic sclerosis[ICD-11: 4A42]Q92793CREBBP
T13644DI0108Cushing syndrome[ICD-11: 5A70]P32745SSTR3
T00176DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q00987MDM2
T00176DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q00987MDM2
T07663DI0190Hypertension[ICD-11: BA00-BA04]O76074PDE5A
T07663DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]O76074PDE5A
T07663DI0378Sexual dysfunction[ICD-11: HA00-HA01]O76074PDE5A
T07663DI0411Tonus and reflex abnormality[ICD-11: MB47]O76074PDE5A
T23995DI0413Transplant rejection[ICD-11: NE84]Q04759PRKCQ
T23787DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16875PFKFB3
T14463DI0017Adrenal cancer[ICD-11: 2D11]O75908SOAT2
T75440DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P30536TSPO
T75440DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P30536TSPO
T75440DI0214Insomnia[ICD-11: 7A00-7A0Z]P30536TSPO
T75440DI0216Intentional self-harm[ICD-11: PC91]P30536TSPO
T75440DI0271Mood/affect symptom[ICD-11: MB24]P30536TSPO
T75440DI0411Tonus and reflex abnormality[ICD-11: MB47]P30536TSPO
T54582DI0231Leukaemia[ICD-11: 2A60-2B33]P43490NAMPT
T54582DI0241Lymphoma[ICD-11: 2A80-2A86]P43490NAMPT
T54582DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P43490NAMPT
T20575DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P51685CCR8
T17569DI0030Angina pectoris[ICD-11: BA40]P22460KCNA5
T76914DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P22001KCNA3
T76914DI0351Psoriasis[ICD-11: EA90]P22001KCNA3
T76914DI0352Psoriatic arthritis[ICD-11: FA21]P22001KCNA3
T59190DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q05513PRKCZ
T54644DI0004Acidosis[ICD-11: 5C73]O95180CACNA1H
T54644DI0264Migraine[ICD-11: 8A80]O95180CACNA1H
T11241DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q99500S1PR3

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