4,5-Dihydroxykleinifulgin



Compound IDCDAMM01322
Common name4,5-Dihydroxykleinifulgin
IUPAC name[6,7-dihydroxy-1,7-dimethyl-2,8-bis(2-methylbut-2-enoyloxy)-4-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undecan-3-yl] 2-methylbutanoate
Molecular formulaC30H46O9

Experimental data

Retention time20.28
Adduct[M+H]+
Actual mz551.314
Theoretical mz551.321
Error13.2
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.8378

Identifiers and class information

Inchi keyNLVJEJJSYMKFKV-ANCKENRDNA-N
SmilesO=C(OC1CC2OC2(C)C(OC(=O)C(=CC)C)C(OC(=O)C(C)CC)C(C(=C)C)CC(O)C1(O)C)C(=CC)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

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)10
Number of reactive functional groups (#rtvFG)4
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)550.688
Computed dipole moment(dipole)7.417
Total solvent accessible surface area (SASA)804.947
Hydrophobic component of SASA (FOSA)653.236
Hydrophilic component of SASA (FISA)113.358
Pie component of the SASA (PISA)38.354
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1676.49
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)10.45
Free energy of solvation of dipole (dip^2/V)0.0328132
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0183596
Globularity descriptor (glob)0.847875
Predicted polarizability in cubic angstroms (QPpolrz)54.884
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.98
Predicted octanol/gas partition coefficient (QPlogPoct)27.114
Predicted water/gas partition coefficient (QPlogPw)13.705
Predicted octanol/water partition coefficient (QPlogPo/w)4.618
Predicted aqueous solubility (QPlogS)-5.403
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.519
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.176
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)833.543
Predicted brain/blood partition coefficient (QPlogBB)-1.09
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)406.334
Predicted skin permeability, log Kp (QPlogKp)-2.513
PM3 calculated ionization potential (IP(ev))10.009
PM3 calculated electron affinity (EA(eV))0.34
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)0.692
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)93.308
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)135.089
Number of nitrogen and oxygen atoms (#NandO)9
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction
P35354PTGS2Cyclooxygenase-2T66665SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
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

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