Kadlongilactone C



Compound IDCDAMM01636
Common nameKadlongilactone C
IUPAC name13-hydroxy-26-methoxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione
Molecular formulaC31H40O6

Experimental data

Retention time10.09
Adduct[M+H]+
Actual mz509.282
Theoretical mz509.289
Error14.29
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.7169

Identifiers and class information

Inchi keyCFDFOUVGATVVRB-PPLJHIKINA-N
SmilesO=C1OC(C)(C)C2C(C=C1)=CC3(O)CC4C5=C(C(OC)CC4(C)C3CC2)C(C)C6OC(=O)C(=CC6C5)C
SuperclassOrganoheterocyclic compounds
ClassNaphthopyrans

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)2
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)508.653
Computed dipole moment(dipole)5.075
Total solvent accessible surface area (SASA)766.77
Hydrophobic component of SASA (FOSA)569.606
Hydrophilic component of SASA (FISA)144.658
Pie component of the SASA (PISA)52.506
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1515.17
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)8.45
Free energy of solvation of dipole (dip^2/V)0.0170017
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0110203
Globularity descriptor (glob)0.832032
Predicted polarizability in cubic angstroms (QPpolrz)53.7
Predicted hexadecane/gas partition coefficient (QPlogPC16)13.786
Predicted octanol/gas partition coefficient (QPlogPoct)24.237
Predicted water/gas partition coefficient (QPlogPw)12.252
Predicted octanol/water partition coefficient (QPlogPo/w)4.314
Predicted aqueous solubility (QPlogS)-6.697
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.204
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.5
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)420.832
Predicted brain/blood partition coefficient (QPlogBB)-0.95
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)194.114
Predicted skin permeability, log Kp (QPlogKp)-3.809
PM3 calculated ionization potential (IP(ev))9.704
PM3 calculated electron affinity (EA(eV))0.979
Number of likely metabolic reactions (#metab)8
Prediction of binding to human serum albumin (QPlogKhsa)0.965
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)86.214
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)96.391
Number of nitrogen and oxygen atoms (#NandO)6
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
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P06746POLBDNA polymerase beta (by homology)T06958SwissTargetPrediction
P08254MMP3Matrix metalloproteinase 3T86702SwissTargetPrediction
P03956MMP1Matrix metalloproteinase 1T52450SwissTargetPrediction
P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
P45452MMP13Matrix metalloproteinase 13T34296SwissTargetPrediction
Q08499PDE4DPhosphodiesterase 4DT02001SwissTargetPrediction
O75116ROCK2Rho-associated protein kinase 2T06093SwissTargetPrediction
Q15858SCN9ASodium channel protein type IX alpha subunitT12119SwissTargetPrediction
Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
Q05469LIPEHormone sensitive lipaseT55689SwissTargetPrediction
Q16549PCSK7Subtilisin/kexin type 7T33211SwissTargetPrediction
Q13464ROCK1Rho-associated protein kinase 1T51282SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
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
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T86702DI0101Corneal disease[ICD-11: 9A76-9A78]P08254MMP3
T86702DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P08254MMP3
T86702DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P08254MMP3
T86702DI0275Multiple sclerosis[ICD-11: 8A40]P08254MMP3
T86702DI0287Myocardial infarction[ICD-11: BA41-BA43]P08254MMP3
T86702DI0320Osteoarthritis[ICD-11: FA00-FA05]P08254MMP3
T86702DI0366Rheumatoid arthritis[ICD-11: FA20]P08254MMP3
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
T34296DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45452MMP13
T02001DI0411Tonus and reflex abnormality[ICD-11: MB47]Q08499PDE4D
T06093DI0168Graft-versus-host disease[ICD-11: 4B24]O75116ROCK2
T12119DI0051Bipolar disorder[ICD-11: 6A60]Q15858SCN9A
T12119DI0087Chronic pain[ICD-11: MG30]Q15858SCN9A
T12119DI0140Extremities vasodilatation[ICD-11: EG00]Q15858SCN9A
T12119DI0163General pain disorder[ICD-11: 8E43]Q15858SCN9A
T12119DI0320Osteoarthritis[ICD-11: FA00-FA05]Q15858SCN9A
T12119DI0324Pain[ICD-11: MG30-MG3Z]Q15858SCN9A
T12119DI0358Radiculopathy[ICD-11: 8B93]Q15858SCN9A
T12119DI0415Trigeminal nerve disorder[ICD-11: 8B82]Q15858SCN9A
T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD
T55689DI0332Pediculosis[ICD-11: 1G00]Q05469LIPE
T51282DI0166Glaucoma[ICD-11: 9C61]Q13464ROCK1

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