Compound ID	CDAMM02049
Common name	Lyciumoside VII
IUPAC name	2-[[3,4-dihydroxy-6-[2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Molecular formula	C₄₄H₇₄O₂₁

Experimental data

Retention time	15.2
Adduct	[M+H]+
Actual mz	939.48
Theoretical mz	939.479
Error	0.77
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6961

Identifiers and class information

Inchi key	SXABFGWDVXEPQT-WMKUFMTONA-N
Smiles	OCC1OC(OC2C(O)C(O)C(OC2OCC(=CCCC(=CCCC(=CCCC(OC3OC(CO)C(O)C(O)C3O)(C=C)C)C)C)C)COC4OC(C)C(O)C(O)C4O)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0033501
KNApSAcK ID
FooDB ID	FDB011553
DrugBank ID
ChEBI ID
Pubchem Compound ID	162822800
PlantCyc ID
UNPD ID
Coconut ID	CNP0085409
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	18
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)	35
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	939.056
Computed dipole moment(dipole)	2.971
Total solvent accessible surface area (SASA)	1316.04
Hydrophobic component of SASA (FOSA)	827.003
Hydrophilic component of SASA (FISA)	442.676
Pie component of the SASA (PISA)	46.364
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2698.13
Number of hydrogen bond donors (donorHB)	13
Number of hydrogen bond acceptors (accptHB)	34.75
Free energy of solvation of dipole (dip^2/V)	0.0032724
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0952042
Globularity descriptor (glob)	0.712202
Predicted polarizability in cubic angstroms (QPpolrz)	79.794
Predicted hexadecane/gas partition coefficient (QPlogPC16)	30.117
Predicted octanol/gas partition coefficient (QPlogPoct)	65.02
Predicted water/gas partition coefficient (QPlogPw)	51.76
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.71
Predicted aqueous solubility (QPlogS)	-1.559
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.635
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.41
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.628
Predicted brain/blood partition coefficient (QPlogBB)	-7.364
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.171
Predicted skin permeability, log Kp (QPlogKp)	-6.154
PM3 calculated ionization potential (IP(ev))	9.535
PM3 calculated electron affinity (EA(eV))	-0.558
Number of likely metabolic reactions (#metab)	22
Prediction of binding to human serum albumin (QPlogKhsa)	-2.604
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)	326.82
Number of nitrogen and oxygen atoms (#NandO)	21
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
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	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
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
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