Oblongifolin D;(+)-Oblongifolin D



Compound IDCDAMM00976
Common nameOblongifolin D;(+)-Oblongifolin D
IUPAC name3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
Molecular formulaC43H58O6

Experimental data

Retention time20.31
Adduct[M+NH4]+
Actual mz688.447
Theoretical mz688.457
Error13.69
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.7425

Identifiers and class information

Inchi keyOGBLTDAGYQWRIK-XGCSDDDWNA-N
SmilesO=C(C1=CC=C(O)C(O)=C1)C=2C(=O)C3(C(=O)C(C2O)(CC=C(C)CCC=C(C)C)CC(CC=C(C)CCC=C(C)C)C3(C)C)CC=C(C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)7
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)16
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)670.928
Computed dipole moment(dipole)1.494
Total solvent accessible surface area (SASA)911.989
Hydrophobic component of SASA (FOSA)679.871
Hydrophilic component of SASA (FISA)126.79
Pie component of the SASA (PISA)105.328
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2016.83
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)9.5
Free energy of solvation of dipole (dip^2/V)0.0011066
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0147316
Globularity descriptor (glob)0.84649
Predicted polarizability in cubic angstroms (QPpolrz)65.292
Predicted hexadecane/gas partition coefficient (QPlogPC16)18.239
Predicted octanol/gas partition coefficient (QPlogPoct)29.988
Predicted water/gas partition coefficient (QPlogPw)12.25
Predicted octanol/water partition coefficient (QPlogPo/w)7.126
Predicted aqueous solubility (QPlogS)-6.59
Conformation-independent predicted aqueous solubility (CIQPlogS)-9.504
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.518
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)621.66
Predicted brain/blood partition coefficient (QPlogBB)-1.58
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)295.941
Predicted skin permeability, log Kp (QPlogKp)-1.949
PM3 calculated ionization potential (IP(ev))9.181
PM3 calculated electron affinity (EA(eV))0.635
Number of likely metabolic reactions (#metab)18
Prediction of binding to human serum albumin (QPlogKhsa)1.522
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)92.752
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)119.903
Number of nitrogen and oxygen atoms (#NandO)6
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
Q13133NR1H3LXR-alphaT52297SwissTargetPrediction
P07858CTSBCathepsin (B and K)T61746SwissTargetPrediction
Q09472EP300Histone acetyltransferase p300T25956SwissTargetPrediction and SEA
Q92831KAT2BHistone acetyltransferase PCAFT16902SwissTargetPrediction
P08581METHepatocyte growth factor receptorT40474SwissTargetPrediction
Q96EB6SIRT1NAD-dependent deacetylase sirtuin 1T14731SwissTargetPrediction
P42224STAT1Signal transducer and activator of transcription 1-alpha/betaT64205SwissTargetPrediction
P08311CTSGCathepsin GT86385SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
T61746DI0023Alopecia[ICD-11: ED70]P07858CTSB
T61746DI0025Alzheimer disease[ICD-11: 8A20]P07858CTSB
T61746DI0037Asthma[ICD-11: CA23]P07858CTSB
T61746DI0055Bone cancer[ICD-11: 2B5Z]P07858CTSB
T61746DI0060Brain cancer[ICD-11: 2A00]P07858CTSB
T61746DI0067Cardiac arrest[ICD-11: MC82]P07858CTSB
T61746DI0074Cerebral ischaemic stroke[ICD-11: 8B11]P07858CTSB
T61746DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P07858CTSB
T61746DI0087Chronic pain[ICD-11: MG30]P07858CTSB
T61746DI0110Cystic fibrosis[ICD-11: CA25]P07858CTSB
T61746DI0124Digestive system disease[ICD-11: DE2Z]P07858CTSB
T61746DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P07858CTSB
T61746DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P07858CTSB
T61746DI0253Meningioma[ICD-11: 2A01]P07858CTSB
T61746DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]P07858CTSB
T61746DI0275Multiple sclerosis[ICD-11: 8A40]P07858CTSB
T61746DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]P07858CTSB
T61746DI0320Osteoarthritis[ICD-11: FA00-FA05]P07858CTSB
T61746DI0351Psoriasis[ICD-11: EA90]P07858CTSB
T61746DI0366Rheumatoid arthritis[ICD-11: FA20]P07858CTSB
T25956DI0346Prostate cancer[ICD-11: 2C82]Q09472EP300
T25956DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q09472EP300
T40474DI0238Lung cancer[ICD-11: 2C25]P08581MET
T40474DI0303Non-small-cell lung cancer[ICD-11: 2C25]P08581MET
T40474DI0407Thyroid cancer[ICD-11: 2D10]P08581MET
T14731DI0366Rheumatoid arthritis[ICD-11: FA20]Q96EB6SIRT1
T14731DI0399Systemic sclerosis[ICD-11: 4A42]Q96EB6SIRT1
T14731DI0431Vasculitis[ICD-11: 4A44]Q96EB6SIRT1
T64205DI0383Skin and skin-structure infection[ICD-11: 1F28-1G0Z]P42224STAT1
T86385DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P08311CTSG

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