Compound ID	CDAMM02888
Common name	Gylongiposide I
IUPAC name	17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Molecular formula	C₄₆H₇₆O₁₆

Experimental data

Retention time	23.27
Adduct	[M+H]+
Actual mz	885.518
Theoretical mz	885.52
Error	2.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4115

Identifiers and class information

Inchi key	GCXPWGOMZLYWLE-DZASABLTNA-N
Smiles	O=CC12CCC(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3OC5OC(C)C(O)C(O)C5O)C(C)(C)C2CCC6(C)C1CCC7C(CCC76C)C(O)(CO)CCC=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00031837
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163010391
PlantCyc ID
UNPD ID	UNPD136596
Coconut ID	CNP0285415
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)	21
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	885.097
Computed dipole moment(dipole)	11.917
Total solvent accessible surface area (SASA)	1146.85
Hydrophobic component of SASA (FOSA)	860.22
Hydrophilic component of SASA (FISA)	275.474
Pie component of the SASA (PISA)	11.154
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2441.8
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	26.55
Free energy of solvation of dipole (dip^2/V)	0.0581622
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0694513
Globularity descriptor (glob)	0.764657
Predicted polarizability in cubic angstroms (QPpolrz)	78.189
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.537
Predicted octanol/gas partition coefficient (QPlogPoct)	54.837
Predicted water/gas partition coefficient (QPlogPw)	39.129
Predicted octanol/water partition coefficient (QPlogPo/w)	0.784
Predicted aqueous solubility (QPlogS)	-3.958
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.933
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.393
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	24.187
Predicted brain/blood partition coefficient (QPlogBB)	-3.843
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	8.855
Predicted skin permeability, log Kp (QPlogKp)	-4.541
PM3 calculated ionization potential (IP(ev))	9.482
PM3 calculated electron affinity (EA(eV))	-0.948
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.938
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	17.423
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)	249.2
Number of nitrogen and oxygen atoms (#NandO)	16
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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