Physagulin C



Compound IDCDAMM02266
Common namePhysagulin C
IUPAC name[16-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,12-dihydroxy-2,17-dimethyl-3-oxo-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-13-yl] acetate
Molecular formulaC30H38O9

Experimental data

Retention time10.42
Adduct[M+H]+
Actual mz543.26
Theoretical mz543.259
Error0.41
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.8926

Identifiers and class information

Inchi keyVVQRJFUYBNCTQX-UHFFFAOYNA-N
SmilesO=C1OC(CC(=C1C)C)C(C)C23OC3C(OC(=O)C)C4(O)C5CC6OC76C(O)C=CC(=O)C7(C)C5CCC42C
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

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)5
Number of reactive functional groups (#rtvFG)4
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)542.625
Computed dipole moment(dipole)7.318
Total solvent accessible surface area (SASA)708.729
Hydrophobic component of SASA (FOSA)491.701
Hydrophilic component of SASA (FISA)144.009
Pie component of the SASA (PISA)73.019
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1485.15
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)12.45
Free energy of solvation of dipole (dip^2/V)0.0360574
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0175667
Globularity descriptor (glob)0.888242
Predicted polarizability in cubic angstroms (QPpolrz)50.768
Predicted hexadecane/gas partition coefficient (QPlogPC16)13.58
Predicted octanol/gas partition coefficient (QPlogPoct)25.784
Predicted water/gas partition coefficient (QPlogPw)15.526
Predicted octanol/water partition coefficient (QPlogPo/w)2.489
Predicted aqueous solubility (QPlogS)-3.669
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.281
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.689
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)426.842
Predicted brain/blood partition coefficient (QPlogBB)-0.955
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)197.112
Predicted skin permeability, log Kp (QPlogKp)-3.436
PM3 calculated ionization potential (IP(ev))10.168
PM3 calculated electron affinity (EA(eV))0.449
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-0.036
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)75.639
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)150
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)0

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
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
O14746TERTTelomerase reverse transcriptaseT86052SwissTargetPrediction
Q08499PDE4DPhosphodiesterase 4DT02001SwissTargetPrediction
Q02156PRKCEProtein kinase C epsilonT00895SwissTargetPrediction
Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction

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
T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
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
T86052DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]O14746TERT
T86052DI0284Myelodysplastic syndrome[ICD-11: 2A37]O14746TERT
T86052DI0326Pancreatic cancer[ICD-11: 2C10]O14746TERT
T02001DI0411Tonus and reflex abnormality[ICD-11: MB47]Q08499PDE4D
T00895DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]Q02156PRKCE
T00895DI0243Malaria[ICD-11: 1F40-1F45]Q02156PRKCE
T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD

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