Compound ID	CDAMM01632
Common name	Jasnudifloside C
IUPAC name	methyl 5-ethylidene-4-[2-[[6-ethylidene-14,17-dimethyl-3,11-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-en-16-yl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Molecular formula	C₄₃H₆₀O₂₂

Experimental data

Retention time	6.03
Adduct	[M+H]+
Actual mz	929.366
Theoretical mz	929.365
Error	0.89
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8058

Identifiers and class information

Inchi key	QEHQBLYCUVJSGZ-XWSXVKFGNA-N
Smiles	O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C4OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OCC(C)C3C4
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00033071
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74014926
PlantCyc ID
UNPD ID	UNPD63109
Coconut ID	CNP0306003
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
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)	19
Number of reactive functional groups (#rtvFG)	8
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	928.934
Computed dipole moment(dipole)	7.741
Total solvent accessible surface area (SASA)	1167.53
Hydrophobic component of SASA (FOSA)	687.142
Hydrophilic component of SASA (FISA)	404.723
Pie component of the SASA (PISA)	75.669
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2459.41
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	31.8
Free energy of solvation of dipole (dip^2/V)	0.0243618
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0770376
Globularity descriptor (glob)	0.754715
Predicted polarizability in cubic angstroms (QPpolrz)	80.794
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.001
Predicted octanol/gas partition coefficient (QPlogPoct)	57.414
Predicted water/gas partition coefficient (QPlogPw)	44.645
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.841
Predicted aqueous solubility (QPlogS)	-3.086
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.091
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.862
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.439
Predicted brain/blood partition coefficient (QPlogBB)	-5.319
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.419
Predicted skin permeability, log Kp (QPlogKp)	-6.888
PM3 calculated ionization potential (IP(ev))	9.855
PM3 calculated electron affinity (EA(eV))	0.2
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	-1.692
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	332.304
Number of nitrogen and oxygen atoms (#NandO)	22
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2