Compound ID	CDAMM02292
Common name	Shatavarin VII
IUPAC name	2-[4-hydroxy-2-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(7,9,13-trimethyl-5\'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2\'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular formula	C₄₅H₇₂O₁₇

Experimental data

Retention time	7.18
Adduct	[M+Na]+
Actual mz	907.467
Theoretical mz	907.466
Error	0.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6826

Identifiers and class information

Inchi key	GTHFQEMYVCDXKR-FIXQZTEQNA-N
Smiles	OCC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC2OC4CCC5(C)C(CCC6C5CCC7(C)C6CC8OC9(OCC(=C)CC9)C(C)C87)C4)CO)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00034245
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162886635
PlantCyc ID
UNPD ID	UNPD178602
Coconut ID	CNP0153188
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)	17
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	885.054
Computed dipole moment(dipole)	2.311
Total solvent accessible surface area (SASA)	1147.13
Hydrophobic component of SASA (FOSA)	842.539
Hydrophilic component of SASA (FISA)	268.731
Pie component of the SASA (PISA)	35.859
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2418.35
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	27
Free energy of solvation of dipole (dip^2/V)	0.002208
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0706111
Globularity descriptor (glob)	0.759566
Predicted polarizability in cubic angstroms (QPpolrz)	80.055
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.568
Predicted octanol/gas partition coefficient (QPlogPoct)	55.054
Predicted water/gas partition coefficient (QPlogPw)	40.578
Predicted octanol/water partition coefficient (QPlogPo/w)	0.539
Predicted aqueous solubility (QPlogS)	-4.494
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.916
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.593
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	28.024
Predicted brain/blood partition coefficient (QPlogBB)	-3.566
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10.383
Predicted skin permeability, log Kp (QPlogKp)	-4.714
PM3 calculated ionization potential (IP(ev))	9.938
PM3 calculated electron affinity (EA(eV))	-0.971
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-0.906
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	17.132
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)	245.567
Number of nitrogen and oxygen atoms (#NandO)	17
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
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T40800	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	P05023	ATP1A1
T40800	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P05023	ATP1A1
T40800	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P05023	ATP1A1
T40800	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P05023	ATP1A1
T40800	DI0186	Hyperhidrosis	[ICD-11: EE00]	P05023	ATP1A1
T40800	DI0243	Malaria	[ICD-11: 1F40-1F45]	P05023	ATP1A1
T40800	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P05023	ATP1A1
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