Compound ID	CDAMM02449
Common name	Dipsanoside G
IUPAC name	methyl 6-[4-(2,2-dimethoxyethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate
Molecular formula	C₂₉H₄₄O₁₅

Experimental data

Retention time	4.5
Adduct	[2M+H]+
Actual mz	1265.54
Theoretical mz	1265.54
Error	1.01
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2699

Identifiers and class information

Inchi key	HAOOAXFIOQPXIQ-JXNMOCNZNA-N
Smiles	O=C(OC1CC2C(C(=O)OC)C(O)OCC2C1C)C3=COC(OC4OC(CO)C(O)C(O)C4O)C(C=C)C3CC(OC)OC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00030148
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74421853
PlantCyc ID
UNPD ID	UNPD49411
Coconut ID	CNP0410064
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	632.658
Computed dipole moment(dipole)	10.073
Total solvent accessible surface area (SASA)	942.724
Hydrophobic component of SASA (FOSA)	647.892
Hydrophilic component of SASA (FISA)	252.956
Pie component of the SASA (PISA)	41.875
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1834.58
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	21.7
Free energy of solvation of dipole (dip^2/V)	0.055307
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0460368
Globularity descriptor (glob)	0.768784
Predicted polarizability in cubic angstroms (QPpolrz)	57.392
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.356
Predicted octanol/gas partition coefficient (QPlogPoct)	37.436
Predicted water/gas partition coefficient (QPlogPw)	27.696
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.163
Predicted aqueous solubility (QPlogS)	-3.11
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.525
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.473
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	39.547
Predicted brain/blood partition coefficient (QPlogBB)	-3.254
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	15.066
Predicted skin permeability, log Kp (QPlogKp)	-4.498
PM3 calculated ionization potential (IP(ev))	9.709
PM3 calculated electron affinity (EA(eV))	-0.232
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.282
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	28.659
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)	211.898
Number of nitrogen and oxygen atoms (#NandO)	15
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

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
P14679	TYR	Tyrosinase	T97035	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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR