Compound ID	CDAMM02825
Common name	Saprosmoside H
IUPAC name	[4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular formula	C₃₄H₄₂O₂₁S

Experimental data

Retention time	2.95
Adduct	[M+2H]2+
Actual mz	410.107
Theoretical mz	410.104
Error	6.4
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3845

Identifiers and class information

Inchi key	WGKFNKQBTTUDPE-GNMOOKRHNA-N
Smiles	O=C(OCC1=CC(O)C2C(=COC(OC3OC(CO)C(O)C(O)C3O)C12)C(=O)OC4C(OC5OC=C6C(=O)OC7C=C(CO)C5C67)OC(CO)C(O)C4O)SC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00033360
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85344088
PlantCyc ID
UNPD ID	UNPD81388
Coconut ID	CNP0118021
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)	21
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	818.753
Computed dipole moment(dipole)	10.865
Total solvent accessible surface area (SASA)	990.765
Hydrophobic component of SASA (FOSA)	464.243
Hydrophilic component of SASA (FISA)	396.684
Pie component of the SASA (PISA)	83.776
Weakly polar component of the SASA (WPSA)	46.062
Total solvent accesible volume (volume)	2059.04
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	32.5
Free energy of solvation of dipole (dip^2/V)	0.0573297
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0984088
Globularity descriptor (glob)	0.79002
Predicted polarizability in cubic angstroms (QPpolrz)	63.565
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.772
Predicted octanol/gas partition coefficient (QPlogPoct)	53.814
Predicted water/gas partition coefficient (QPlogPw)	45.949
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.905
Predicted aqueous solubility (QPlogS)	-0.98
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.206
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.329
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.715
Predicted brain/blood partition coefficient (QPlogBB)	-4.826
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.906
Predicted skin permeability, log Kp (QPlogKp)	-6.519
PM3 calculated ionization potential (IP(ev))	9.615
PM3 calculated electron affinity (EA(eV))	0.567
Number of likely metabolic reactions (#metab)	15
Prediction of binding to human serum albumin (QPlogKhsa)	-2.384
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)	339.882
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
P60568	IL2	Interleukin-2	T61698	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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
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