Compound ID	CDAMM02987
Common name	Physagulin F
IUPAC name	[6-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,16,17-trihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate
Molecular formula	C₃₀H₄₀O₉

Experimental data

Retention time	12.79
Adduct	[M+H]+
Actual mz	545.28
Theoretical mz	545.274
Error	10.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.191

Identifiers and class information

Inchi key	XIINLGCQYPFDPD-UHFFFAOYNA-N
Smiles	O=C1OC(CC(=C1C)C)C(C)C23OC3C(OC(=O)C)C4(O)C5CC(O)C6(O)CC=CC(=O)C6(C)C5CCC42C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Clitoria ternatea L.

External sources

HMDB ID	HMDB0039631
KNApSAcK ID
FooDB ID	FDB019259
DrugBank ID
ChEBI ID
Pubchem Compound ID	74820162
PlantCyc ID
UNPD ID	UNPD81865
Coconut ID	CNP0320785
LipidMAPS ID
NANPDB ID

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)	6
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	544.641
Computed dipole moment(dipole)	5.135
Total solvent accessible surface area (SASA)	736.304
Hydrophobic component of SASA (FOSA)	493.47
Hydrophilic component of SASA (FISA)	163.736
Pie component of the SASA (PISA)	79.098
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1510.46
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	11.2
Free energy of solvation of dipole (dip^2/V)	0.017457
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0215118
Globularity descriptor (glob)	0.864664
Predicted polarizability in cubic angstroms (QPpolrz)	51.197
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.216
Predicted octanol/gas partition coefficient (QPlogPoct)	26.45
Predicted water/gas partition coefficient (QPlogPw)	15.78
Predicted octanol/water partition coefficient (QPlogPo/w)	3.009
Predicted aqueous solubility (QPlogS)	-4.676
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.968
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.099
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	277.457
Predicted brain/blood partition coefficient (QPlogBB)	-1.258
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	123.74
Predicted skin permeability, log Kp (QPlogKp)	-3.682
PM3 calculated ionization potential (IP(ev))	10.122
PM3 calculated electron affinity (EA(eV))	0.348
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.316
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.333
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)	150.975
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names