Compound ID	CDAMM00640
Common name	Physalin G
IUPAC name	5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,13-diene-4,10,22,29-tetrone
Molecular formula	C₂₈H₃₀O₁₀

Experimental data

Retention time	13.32
Adduct	[M+Na]+
Actual mz	549.175
Theoretical mz	549.173
Error	3.06
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3847

Identifiers and class information

Inchi key	CGVBSJOSWAZUIF-UHFFFAOYNA-N
Smiles	O=C1OC2CC3(C)C1COC45OC6(C3C4=O)C(O)(C(=O)OC26C)CCC7C5CC(O)C8=CC=CC(=O)C87C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Piper longum L.

External sources

HMDB ID	HMDB0034340
KNApSAcK ID	C00040002
FooDB ID	FDB012700
DrugBank ID
ChEBI ID	CHEBI:69020
Pubchem Compound ID	42620981
PlantCyc ID
UNPD ID	UNPD8062
Coconut ID	CNP0309327
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)	2
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	526.539
Computed dipole moment(dipole)	4.53
Total solvent accessible surface area (SASA)	644.135
Hydrophobic component of SASA (FOSA)	316.387
Hydrophilic component of SASA (FISA)	219.072
Pie component of the SASA (PISA)	108.677
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1316.6
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	13.95
Free energy of solvation of dipole (dip^2/V)	0.0155872
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0306276
Globularity descriptor (glob)	0.901898
Predicted polarizability in cubic angstroms (QPpolrz)	46.29
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.221
Predicted octanol/gas partition coefficient (QPlogPoct)	26.687
Predicted water/gas partition coefficient (QPlogPw)	19.727
Predicted octanol/water partition coefficient (QPlogPo/w)	0.461
Predicted aqueous solubility (QPlogS)	-3.052
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.689
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.638
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	82.879
Predicted brain/blood partition coefficient (QPlogBB)	-1.353
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	33.521
Predicted skin permeability, log Kp (QPlogKp)	-4.982
PM3 calculated ionization potential (IP(ev))	9.788
PM3 calculated electron affinity (EA(eV))	0.938
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.417
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	51.022
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)	165.225
Number of nitrogen and oxygen atoms (#NandO)	10
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
P08151	GLI1	Zinc finger protein GLI1	T40890	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names