Compound ID	CDAMM02504
Common name	Shatavarin X
IUPAC name	[3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-(5\',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2\'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
Molecular formula	C₄₇H₇₆O₁₈

Experimental data

Retention time	4.5
Adduct	[M+H]2+
Actual mz	464.755
Theoretical mz	464.755
Error	0.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4397

Identifiers and class information

Inchi key	QPCXNOOIVSKVLM-TWLHICKYNA-N
Smiles	O=C(OCC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC4CCC5(C)C(CCC6C5CCC7(C)C6CC8OC9(OCC(C)CC9)C(C)C87)C4)OC2CO)C(O)C(O)C1O)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00034247
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163033551
PlantCyc ID
UNPD ID	UNPD70996
Coconut ID	CNP0312671
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)	17
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	929.107
Computed dipole moment(dipole)	4.35
Total solvent accessible surface area (SASA)	1246.03
Hydrophobic component of SASA (FOSA)	931.117
Hydrophilic component of SASA (FISA)	314.914
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2573.3
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	27.3
Free energy of solvation of dipole (dip^2/V)	0.0073519
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0619697
Globularity descriptor (glob)	0.728837
Predicted polarizability in cubic angstroms (QPpolrz)	85.914
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.309
Predicted octanol/gas partition coefficient (QPlogPoct)	55.899
Predicted water/gas partition coefficient (QPlogPw)	39.717
Predicted octanol/water partition coefficient (QPlogPo/w)	0.958
Predicted aqueous solubility (QPlogS)	-5.749
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.648
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.92
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	10.223
Predicted brain/blood partition coefficient (QPlogBB)	-4.413
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.491
Predicted skin permeability, log Kp (QPlogKp)	-5.691
PM3 calculated ionization potential (IP(ev))	10.394
PM3 calculated electron affinity (EA(eV))	-0.861
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.727
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	11.751
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)	262.739
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)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P49810	PSEN2	Gamma-secretase	T99204	SwissTargetPrediction
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
O15399	GRIN2D	Glutamate [NMDA] receptor subunit epsilon 4	T56588	SEA
Q14957	GRIN2C	Glutamate receptor ionotropic NMDA 2C	T72595	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T99204	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49810	PSEN2
T99204	DI0380	Shoulder lesion	[ICD-11: FB53]	P49810	PSEN2
T99204	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49810	PSEN2
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T56588	DI0296	Neurodegenerative disorder	[ICD-11: 8A20-8A23]	O15399	GRIN2D
T72595	DI0296	Neurodegenerative disorder	[ICD-11: 8A20-8A23]	Q14957	GRIN2C