Compound ID	CDAMM02289
Common name	25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]
IUPAC name	[6-[2,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-2-methylhept-3-en-2-yl] acetate
Molecular formula	C₄₃H₆₂O₁₈

Experimental data

Retention time	4.97
Adduct	[M+H]+
Actual mz	867.401
Theoretical mz	867.401
Error	0.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6078

Identifiers and class information

Inchi key	SQETUVZNOCBWJQ-VAWYXSNFNA-N
Smiles	O=C(OC(C=CC(O)C(O)(C)C1C(O)CC2(C)C3C=CC=4C(=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C(O)=CC4C3(C(=O)CC12C)C)C)(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0036339
KNApSAcK ID
FooDB ID	FDB015210
DrugBank ID
ChEBI ID
Pubchem Compound ID	162789514
PlantCyc ID
UNPD ID
Coconut ID	CNP0002900
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	22
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	866.952
Computed dipole moment(dipole)	4.726
Total solvent accessible surface area (SASA)	917.647
Hydrophobic component of SASA (FOSA)	548.955
Hydrophilic component of SASA (FISA)	319.75
Pie component of the SASA (PISA)	48.942
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2160.17
Number of hydrogen bond donors (donorHB)	11
Number of hydrogen bond acceptors (accptHB)	26.65
Free energy of solvation of dipole (dip^2/V)	0.010338
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0963203
Globularity descriptor (glob)	0.880672
Predicted polarizability in cubic angstroms (QPpolrz)	66.637
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.076
Predicted octanol/gas partition coefficient (QPlogPoct)	53.876
Predicted water/gas partition coefficient (QPlogPw)	41.943
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.772
Predicted aqueous solubility (QPlogS)	-1.282
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.93
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.696
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9.198
Predicted brain/blood partition coefficient (QPlogBB)	-3.511
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.114
Predicted skin permeability, log Kp (QPlogKp)	-5.128
PM3 calculated ionization potential (IP(ev))	8.85
PM3 calculated electron affinity (EA(eV))	0.371
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	-1.029
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0.796
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)	291.853
Number of nitrogen and oxygen atoms (#NandO)	18
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
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names