Gibbilimbol B



Compound IDCDAMM01712
Common nameGibbilimbol B
IUPAC name4-dec-3-enylphenol
Molecular formulaC16H24O

Experimental data

Retention time16.33
Adduct[M+H]+
Actual mz233.192
Theoretical mz233.19
Error9.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.4726

Identifiers and class information

Inchi keyRQVUFITWWLNDGP-BQYQJAHWSA-N
SmilesOC1=CC=C(C=C1)CCC=CCCCCCC
SuperclassBenzenoids
ClassPhenols

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)9
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)232.365
Computed dipole moment(dipole)1.526
Total solvent accessible surface area (SASA)595.067
Hydrophobic component of SASA (FOSA)371.879
Hydrophilic component of SASA (FISA)54.608
Pie component of the SASA (PISA)168.579
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)988.05
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)0.75
Free energy of solvation of dipole (dip^2/V)0.0023573
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0012604
Globularity descriptor (glob)0.806217
Predicted polarizability in cubic angstroms (QPpolrz)29.219
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.089
Predicted octanol/gas partition coefficient (QPlogPoct)10.53
Predicted water/gas partition coefficient (QPlogPw)2.887
Predicted octanol/water partition coefficient (QPlogPo/w)4.951
Predicted aqueous solubility (QPlogS)-5.36
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.892
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.472
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3006.45
Predicted brain/blood partition coefficient (QPlogBB)-0.539
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1625.81
Predicted skin permeability, log Kp (QPlogKp)-1.068
PM3 calculated ionization potential (IP(ev))9.058
PM3 calculated electron affinity (EA(eV))-0.274
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)0.773
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)22.542
Number of nitrogen and oxygen atoms (#NandO)1
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
P21554CNR1Cannabinoid receptor 1 (by homology)T76685SEA
P34913EPHX2Epoxide hydrataseT35734SEA
P42261GRIA1Glutamate receptor ionotropic, AMPA 1T33584SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
Q92731ESR2Estrogen receptor betaT80896SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
Q8NER1TRPV1Vanilloid receptorT83193SEA
P03372ESR1Estrogen receptor alphaT02506SEA
P10827THRAThyroid hormone receptor alphaT79591SEA
P10828THRBThyroid hormone receptor beta-1T98933SEA
Q99685MGLLMonoglyceride lipaseT18664SEA
P34972CNR2Cannabinoid receptor 2T37693SEA
P47712PLA2G4ACytosolic phospholipase A2T14834SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
Q9H228S1PR5Sphingosine 1-phosphate receptor Edg-8T50089SEA
P21453S1PR1Sphingosine 1-phosphate receptor Edg-1T13852SEA
P14679TYRTyrosinaseT97035SEA
Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
Q13822ENPP2AutotaxinT63512SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
Q99500S1PR3Sphingosine 1-phosphate receptor Edg-3T11241SEA
P10826RARBRetinoic acid receptor betaT61657SEA
O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
O94759TRPM2Transient receptor potential cation channel subfamily M member 2T78205SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
O95977S1PR4Sphingosine 1-phosphate receptor Edg-6T17523SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
Q9NQS5GPR84G-protein coupled receptor 84T98091SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
Q9UP65PLA2G4CCytosolic phospholipase A2 gammaT91113SEA
O60603TLR2Toll-like receptor 2T82078SEA
O95749GGPS1GeranyltranstransferaseT86528SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T76685DI0031Anorexia nervosa[ICD-11: 6B80]P21554CNR1
T76685DI0214Insomnia[ICD-11: 7A00-7A0Z]P21554CNR1
T76685DI0308Obesity[ICD-11: 5B80-5B81]P21554CNR1
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T33584DI0298Neuropathy[ICD-11: 8C0Z]P42261GRIA1
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
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
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T79591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10827THRA
T79591DI0197Hypo-thyroidism[ICD-11: 5A00]P10827THRA
T98933DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10828THRB
T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
T37693DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34972CNR2
T37693DI0214Insomnia[ICD-11: 7A00-7A0Z]P34972CNR2
T14834DI0039Atopic eczema[ICD-11: EA80]P47712PLA2G4A
T50089DI0275Multiple sclerosis[ICD-11: 8A40]Q9H228S1PR5
T13852DI0275Multiple sclerosis[ICD-11: 8A40]P21453S1PR1
T13852DI0419Ulcerative colitis[ICD-11: DD71]P21453S1PR1
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T11241DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q99500S1PR3
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
T14463DI0017Adrenal cancer[ICD-11: 2D11]O75908SOAT2
T47888DI0419Ulcerative colitis[ICD-11: DD71]O95136S1PR2
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
T98091DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q9NQS5GPR84
T98091DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q9NQS5GPR84
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1

Copyright © 2025