Compound ID	CDAMM02813
Common name	Goyaglycoside h
IUPAC name	2,4,5-trihydroxy-2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
Molecular formula	C₄₂H₇₀O₁₅

Experimental data

Retention time	16.97
Adduct	[M+H]+
Actual mz	815.485
Theoretical mz	815.478
Error	8.37
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2856

Identifiers and class information

Inchi key	JRCQXODHWLEPSP-UHFFFAOYNA-N
Smiles	O=C(C(O)C(O)C(C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C)C(O)(C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0037123
KNApSAcK ID	C00051729
FooDB ID	FDB016117
DrugBank ID
ChEBI ID
Pubchem Compound ID	85203191
PlantCyc ID
UNPD ID	UNPD118823
Coconut ID	CNP0213161
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
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)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	815.006
Computed dipole moment(dipole)	2.782
Total solvent accessible surface area (SASA)	1110.81
Hydrophobic component of SASA (FOSA)	744.316
Hydrophilic component of SASA (FISA)	353.731
Pie component of the SASA (PISA)	12.765
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2307.72
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	23.85
Free energy of solvation of dipole (dip^2/V)	0.0033527
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0644124
Globularity descriptor (glob)	0.760292
Predicted polarizability in cubic angstroms (QPpolrz)	72.839
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.097
Predicted octanol/gas partition coefficient (QPlogPoct)	51.035
Predicted water/gas partition coefficient (QPlogPw)	36.926
Predicted octanol/water partition coefficient (QPlogPo/w)	0.461
Predicted aqueous solubility (QPlogS)	-4.185
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.737
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.472
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.38
Predicted brain/blood partition coefficient (QPlogBB)	-4.782
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.397
Predicted skin permeability, log Kp (QPlogKp)	-5.978
PM3 calculated ionization potential (IP(ev))	9.18
PM3 calculated electron affinity (EA(eV))	-0.571
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.823
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	2.249
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)	258.501
Number of nitrogen and oxygen atoms (#NandO)	15
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’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
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A