Heracleifolinol



Compound IDCDAMM02443
Common nameHeracleifolinol
IUPAC name[1-(12,13-dihydroxy-6,8,14,19,19-pentamethyl-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-10-yl)-2-hydroxy-2-methylpropyl] acetate
Molecular formulaC32H50O7

Experimental data

Retention time3.73
Adduct[M+H]+
Actual mz547.362
Theoretical mz547.363
Error1.97
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0616

Identifiers and class information

Inchi keyMRPSSAZAIPQONH-LYSFGJMTNA-N
SmilesO=C(OC(C1OC2(O)C(O)C3(C4=C(CCC3(C)C2C(C)C1)CC56OC(CC5)C(C)(C)C6CC4)C)C(O)(C)C)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)6
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)546.743
Computed dipole moment(dipole)5.198
Total solvent accessible surface area (SASA)803.024
Hydrophobic component of SASA (FOSA)694.636
Hydrophilic component of SASA (FISA)107.936
Pie component of the SASA (PISA)0.451
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1634.92
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)6.7
Free energy of solvation of dipole (dip^2/V)0.0165291
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0144513
Globularity descriptor (glob)0.835796
Predicted polarizability in cubic angstroms (QPpolrz)55.427
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.611
Predicted octanol/gas partition coefficient (QPlogPoct)26.476
Predicted water/gas partition coefficient (QPlogPw)12.059
Predicted octanol/water partition coefficient (QPlogPo/w)5.693
Predicted aqueous solubility (QPlogS)-7.189
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.447
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.191
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)938.293
Predicted brain/blood partition coefficient (QPlogBB)-0.828
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)461.797
Predicted skin permeability, log Kp (QPlogKp)-2.931
PM3 calculated ionization potential (IP(ev))9.25
PM3 calculated electron affinity (EA(eV))-0.827
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)1.389
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)87.563
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)99.917
Number of nitrogen and oxygen atoms (#NandO)7
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P49810PSEN2Gamma-secretaseT99204SEA
P49768PSEN1Presenilin 1T93105SEA
Q96BI3APH1AGamma-secretaseT99840SEA
Q96BI3APH1AGamma-secretaseT99840SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T99204DI0320Osteoarthritis[ICD-11: FA00-FA05]P49810PSEN2
T99204DI0380Shoulder lesion[ICD-11: FB53]P49810PSEN2
T99204DI0390Soft tissue disorder[ICD-11: FB56]P49810PSEN2
T93105DI0320Osteoarthritis[ICD-11: FA00-FA05]P49768PSEN1
T93105DI0380Shoulder lesion[ICD-11: FB53]P49768PSEN1
T93105DI0390Soft tissue disorder[ICD-11: FB56]P49768PSEN1
T99840DI0119Desmoid tumour[ICD-11: 2F7C]Q96BI3APH1A
T99840DI0119Desmoid tumour[ICD-11: 2F7C]Q96BI3APH1A

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