Compound ID	CDAMM02968
Common name	Capisterone A
IUPAC name	[12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxo-7-(sulfooxymethyl)-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate
Molecular formula	C₃₂H₅₀O₈S

Experimental data

Retention time	28.18
Adduct	[M+H]+
Actual mz	595.328
Theoretical mz	595.33
Error	3.66
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.397

Identifiers and class information

Inchi key	RGBNWLMKBHYXRX-PFWYBBAYNA-N
Smiles	O=C(OCC1(C(=O)CCC23CC43CCC5(C)C(CCC5(C)C4CCC12)C(C)CC(=O)CC(C)C)COS(=O)(=O)O)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00041420
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72981866
PlantCyc ID
UNPD ID	UNPD28079
Coconut ID	CNP0358790
LipidMAPS ID
NANPDB ID

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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	594.802
Computed dipole moment(dipole)	2.887
Total solvent accessible surface area (SASA)	905.81
Hydrophobic component of SASA (FOSA)	642.375
Hydrophilic component of SASA (FISA)	261.234
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	2.201
Total solvent accesible volume (volume)	1785.69
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	10
Free energy of solvation of dipole (dip^2/V)	0.0046669
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0110398
Globularity descriptor (glob)	0.785836
Predicted polarizability in cubic angstroms (QPpolrz)	58.246
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.858
Predicted octanol/gas partition coefficient (QPlogPoct)	26.593
Predicted water/gas partition coefficient (QPlogPw)	12.565
Predicted octanol/water partition coefficient (QPlogPo/w)	4.981
Predicted aqueous solubility (QPlogS)	-7.067
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.07
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.19
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	8.36
Predicted brain/blood partition coefficient (QPlogBB)	-2.914
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.673
Predicted skin permeability, log Kp (QPlogKp)	-5.278
PM3 calculated ionization potential (IP(ev))	9.32
PM3 calculated electron affinity (EA(eV))	0.517
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.793
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.657
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)	155.881
Number of nitrogen and oxygen atoms (#NandO)	8
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names