Compound ID	CDAMM01302
Common name	Wulfenoside
IUPAC name	[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3-phenylprop-2-enoyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular formula	C₄₀H₄₈O₂₀

Experimental data

Retention time	0.29
Adduct	[M+K]+
Actual mz	887.245
Theoretical mz	887.237
Error	8.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1159

Identifiers and class information

Inchi key	HNKZOKTVDAPBRD-VAAZKNORNA-N
Smiles	O=C(OCC12OC2C(O)C3C=COC(OC4OC(COC(=O)C5=COC(OC6OC(CO)C(O)C(O)C6O)C7=C(CO)CCC57)C(O)C(O)C4O)C31)C=CC=8C=CC=CC8
Superclass	Lipids and lipid-like molecules
Class	Saccharolipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00034918
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162858125
PlantCyc ID
UNPD ID	UNPD197289
Coconut ID	CNP0121072
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)	23
Number of reactive functional groups (#rtvFG)	7
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	848.807
Computed dipole moment(dipole)	11.194
Total solvent accessible surface area (SASA)	967.179
Hydrophobic component of SASA (FOSA)	379.326
Hydrophilic component of SASA (FISA)	347.008
Pie component of the SASA (PISA)	240.845
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2109.65
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	31.5
Free energy of solvation of dipole (dip^2/V)	0.0593923
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0977068
Globularity descriptor (glob)	0.822491
Predicted polarizability in cubic angstroms (QPpolrz)	65.806
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.257
Predicted octanol/gas partition coefficient (QPlogPoct)	54.026
Predicted water/gas partition coefficient (QPlogPw)	45.18
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.767
Predicted aqueous solubility (QPlogS)	-0.46
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.108
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.553
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.073
Predicted brain/blood partition coefficient (QPlogBB)	-4.242
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.637
Predicted skin permeability, log Kp (QPlogKp)	-4.858
PM3 calculated ionization potential (IP(ev))	9.669
PM3 calculated electron affinity (EA(eV))	1.004
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-2.085
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)	303.723
Number of nitrogen and oxygen atoms (#NandO)	20
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
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
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