Compound ID	CDAMM02239
Common name	26-Desglucoavenacoside A
IUPAC name	2-[4-hydroxy-2-(hydroxymethyl)-6-[5\'-(hydroxymethyl)-5\',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2\'-oxolane]-16-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular formula	C₄₅H₇₂O₁₈

Experimental data

Retention time	7.5
Adduct	[M+H]+
Actual mz	901.479
Theoretical mz	901.479
Error	0.64
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3454

Identifiers and class information

Inchi key	XUUBSPXZCBAWET-UHFFFAOYNA-N
Smiles	OCC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC2OC4CC5=CCC6C(CCC7(C)C6CC8OC9(OC(C)(CO)CC9)C(C)C87)C5(C)CC4)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	HMDB0033799
KNApSAcK ID
FooDB ID	FDB011962
DrugBank ID
ChEBI ID
Pubchem Compound ID	74105530
PlantCyc ID
UNPD ID	UNPD163230
Coconut ID	CNP0118549
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)	19
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	901.053
Computed dipole moment(dipole)	4.049
Total solvent accessible surface area (SASA)	1134.34
Hydrophobic component of SASA (FOSA)	768.868
Hydrophilic component of SASA (FISA)	351.946
Pie component of the SASA (PISA)	13.522
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2431.9
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	28.7
Free energy of solvation of dipole (dip^2/V)	0.0067406
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0800092
Globularity descriptor (glob)	0.770999
Predicted polarizability in cubic angstroms (QPpolrz)	79.1
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.129
Predicted octanol/gas partition coefficient (QPlogPoct)	57.556
Predicted water/gas partition coefficient (QPlogPw)	43.659
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.686
Predicted aqueous solubility (QPlogS)	-3.574
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.557
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.302
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.554
Predicted brain/blood partition coefficient (QPlogBB)	-4.529
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.457
Predicted skin permeability, log Kp (QPlogKp)	-6.134
PM3 calculated ionization potential (IP(ev))	9.649
PM3 calculated electron affinity (EA(eV))	-0.888
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.184
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	254.428
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
Q15125	EBP	Anti-estrogen binding site (AEBS)	T25317	SEA
P31213	SRD5A2	Steroid 5-alpha-reductase 2	T71390	SEA
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SEA
Q13133	NR1H3	LXR-alpha	T52297	SEA
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P05093	CYP17A1	Cytochrome P450 17A1	T89041	SEA
P40763	STAT3	Signal transducer and activator of transcription 3	T29130	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SwissTargetPrediction and SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
O15439	ABCC4	Multidrug resistance protein 4	T39919	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25317	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q15125	EBP
T71390	DI0348	Prostate hyperplasia	[ICD-11: GA90]	P31213	SRD5A2
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T52297	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q13133	NR1H3
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T89041	DI0346	Prostate cancer	[ICD-11: 2C82]	P05093	CYP17A1
T29130	DI0351	Psoriasis	[ICD-11: EA90]	P40763	STAT3
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
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP