Compound ID	CDAMM02877
Common name	3alpha-Angeloyloxy-18beta-glucopyranosyloxy-ent-labd-8(17),13-dien-15,16-olide
IUPAC name	[1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-methylbut-2-enoate
Molecular formula	C₃₁H₄₆O₁₀

Experimental data

Retention time	5.1
Adduct	[M+H]+
Actual mz	579.309
Theoretical mz	579.316
Error	12.21
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7163

Identifiers and class information

Inchi key	FAUQATJNQHZECY-VZSPDJQPNA-N
Smiles	O=C1OCC(=C1)CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)C(OC(=O)C(=CC)C)CCC23C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00023413
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162939401
PlantCyc ID
UNPD ID	UNPD185365
Coconut ID	CNP0209659
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	578.698
Computed dipole moment(dipole)	5.762
Total solvent accessible surface area (SASA)	821.369
Hydrophobic component of SASA (FOSA)	541.103
Hydrophilic component of SASA (FISA)	236.654
Pie component of the SASA (PISA)	43.613
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1694.22
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	15.2
Free energy of solvation of dipole (dip^2/V)	0.0195953
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0370114
Globularity descriptor (glob)	0.836769
Predicted polarizability in cubic angstroms (QPpolrz)	53.718
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.535
Predicted octanol/gas partition coefficient (QPlogPoct)	32.474
Predicted water/gas partition coefficient (QPlogPw)	21.565
Predicted octanol/water partition coefficient (QPlogPo/w)	1.801
Predicted aqueous solubility (QPlogS)	-3.8
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.064
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.381
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	56.456
Predicted brain/blood partition coefficient (QPlogBB)	-2.473
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	22.136
Predicted skin permeability, log Kp (QPlogKp)	-4.479
PM3 calculated ionization potential (IP(ev))	9.959
PM3 calculated electron affinity (EA(eV))	0.532
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.215
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	55.885
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)	168.404
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)	1

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