Compound ID	CDAMM02263
Common name	Foeniculoside I
IUPAC name	2-[3-hydroxy-5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₄₈H₄₂O₁₄

Experimental data

Retention time	15.31
Adduct	[M+H]+
Actual mz	843.265
Theoretical mz	843.264
Error	1.21
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2089

Identifiers and class information

Inchi key	SZKVNSODIJRAET-DAFODLJHNA-N
Smiles	OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(O)C=C6OC(C7=CC=C(O)C=C7)C(C=8C=C(O)C=C(OC9OC(CO)C(O)C(O)C9O)C8)C65)C32
Superclass	Phenylpropanoids and polyketides
Class	2-arylbenzofuran flavonoids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0041556
KNApSAcK ID
FooDB ID	FDB021541
DrugBank ID
ChEBI ID
Pubchem Compound ID	85084613
PlantCyc ID
UNPD ID	UNPD74806
Coconut ID	CNP0315564
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
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)	16
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	842.851
Computed dipole moment(dipole)	5.215
Total solvent accessible surface area (SASA)	993.259
Hydrophobic component of SASA (FOSA)	140.483
Hydrophilic component of SASA (FISA)	390.861
Pie component of the SASA (PISA)	461.915
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2155.95
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	15.25
Free energy of solvation of dipole (dip^2/V)	0.0126147
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.048552
Globularity descriptor (glob)	0.812571
Predicted polarizability in cubic angstroms (QPpolrz)	74.265
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.815
Predicted octanol/gas partition coefficient (QPlogPoct)	49.809
Predicted water/gas partition coefficient (QPlogPw)	34.048
Predicted octanol/water partition coefficient (QPlogPo/w)	2.924
Predicted aqueous solubility (QPlogS)	-5.287
Conformation-independent predicted aqueous solubility (CIQPlogS)	-11.536
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.768
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.947
Predicted brain/blood partition coefficient (QPlogBB)	-4.347
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.581
Predicted skin permeability, log Kp (QPlogKp)	-5.56
PM3 calculated ionization potential (IP(ev))	8.479
PM3 calculated electron affinity (EA(eV))	0.528
Number of likely metabolic reactions (#metab)	16
Prediction of binding to human serum albumin (QPlogKhsa)	0.376
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	10.371
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)	246.261
Number of nitrogen and oxygen atoms (#NandO)	14
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
P11387	TOP1	DNA topoisomerase I	T09826	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
P14679	TYR	Tyrosinase	T97035	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T09826	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P11387	TOP1
T09826	DI0095	Colorectal cancer	[ICD-11: 2B91]	P11387	TOP1
T09826	DI0238	Lung cancer	[ICD-11: 2C25]	P11387	TOP1
T09826	DI0321	Ovarian cancer	[ICD-11: 2C73]	P11387	TOP1
T09826	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11387	TOP1
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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1