Compound ID	CDAMM02277
Common name	Ixerochinoside
IUPAC name	[3,4,5-trihydroxy-6-[[4-[2-(4-hydroxyphenyl)acetyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
Molecular formula	C₃₇H₄₀O₁₃

Experimental data

Retention time	0.41
Adduct	[M+H]+
Actual mz	693.253
Theoretical mz	693.254
Error	1.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4483

Identifiers and class information

Inchi key	HMUFZGUGGDDWBV-WGNCPBMBNA-N
Smiles	O=C1OC2C(C1=C)C(OC(=O)CC3=CC=C(O)C=C3)CC(=C)C4CC(OC5OC(COC(=O)CC6=CC=C(O)C=C6)C(O)C(O)C5O)C(=C)C24
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00031917
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85419320
PlantCyc ID
UNPD ID	UNPD169266
Coconut ID	CNP0163679
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	15
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	692.715
Computed dipole moment(dipole)	6.619
Total solvent accessible surface area (SASA)	898.755
Hydrophobic component of SASA (FOSA)	344.917
Hydrophilic component of SASA (FISA)	281.039
Pie component of the SASA (PISA)	272.8
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1876.85
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	17
Free energy of solvation of dipole (dip^2/V)	0.0233428
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0422953
Globularity descriptor (glob)	0.818736
Predicted polarizability in cubic angstroms (QPpolrz)	61.931
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.295
Predicted octanol/gas partition coefficient (QPlogPoct)	38.361
Predicted water/gas partition coefficient (QPlogPw)	26.408
Predicted octanol/water partition coefficient (QPlogPo/w)	2.012
Predicted aqueous solubility (QPlogS)	-4.125
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.051
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.766
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	21.42
Predicted brain/blood partition coefficient (QPlogBB)	-3.136
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7.765
Predicted skin permeability, log Kp (QPlogKp)	-4.298
PM3 calculated ionization potential (IP(ev))	9.138
PM3 calculated electron affinity (EA(eV))	0.259
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.207
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	36.627
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)	217.002
Number of nitrogen and oxygen atoms (#NandO)	13
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2