Compound ID	CDAMM01700
Common name	Lyciumoside IV
IUPAC name	2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular formula	C₃₈H₆₄O₁₆

Experimental data

Retention time	13.9
Adduct	[M+H]+
Actual mz	777.434
Theoretical mz	777.426
Error	9.55
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2361

Identifiers and class information

Inchi key	OEOWMDSFDQHCFJ-IDGBGVIZNA-N
Smiles	OCC1OC(OCC(=CCCC(=CCCC(=CCCC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)(C=C)C)C)C)C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0033499
KNApSAcK ID
FooDB ID	FDB011551
DrugBank ID
ChEBI ID	CHEBI:67240
Pubchem Compound ID	78052369
PlantCyc ID
UNPD ID	UNPD179021
Coconut ID	CNP0238201
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)	29
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	776.914
Computed dipole moment(dipole)	8.778
Total solvent accessible surface area (SASA)	1162.34
Hydrophobic component of SASA (FOSA)	786.397
Hydrophilic component of SASA (FISA)	327.275
Pie component of the SASA (PISA)	48.671
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2349.47
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	26.25
Free energy of solvation of dipole (dip^2/V)	0.0327966
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0714159
Globularity descriptor (glob)	0.735321
Predicted polarizability in cubic angstroms (QPpolrz)	69.716
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.198
Predicted octanol/gas partition coefficient (QPlogPoct)	52.588
Predicted water/gas partition coefficient (QPlogPw)	39.178
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.2
Predicted aqueous solubility (QPlogS)	-2.901
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.065
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.047
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	7.805
Predicted brain/blood partition coefficient (QPlogBB)	-5.22
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.608
Predicted skin permeability, log Kp (QPlogKp)	-4.595
PM3 calculated ionization potential (IP(ev))	9.183
PM3 calculated electron affinity (EA(eV))	-0.777
Number of likely metabolic reactions (#metab)	19
Prediction of binding to human serum albumin (QPlogKhsa)	-1.565
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	2.871
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)	248.102
Number of nitrogen and oxygen atoms (#NandO)	16
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
P14679	TYR	Tyrosinase	T97035	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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP