Compound ID	CDAMM02506
Common name	Succulentoside E
IUPAC name	2-[[9-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy]oxane-3,4,5-triol
Molecular formula	C₄₅H₇₆O₁₆

Experimental data

Retention time	8.6
Adduct	[M+K]+
Actual mz	911.476
Theoretical mz	911.476
Error	0.17
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7718

Identifiers and class information

Inchi key	XLPWHCKLGKFHCL-DEHRKWKJNA-N
Smiles	OC1COC(OC2CC3(C)C(CCC4C5(C)CCC(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5C(O)CC43C)C8(C)CCC(C28)C(O)(C)C)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00044331
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163102742
PlantCyc ID
UNPD ID	UNPD117734
Coconut ID	CNP0423171
LipidMAPS ID
NANPDB ID	NANPDB_1239

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)	17
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	873.086
Computed dipole moment(dipole)	8.583
Total solvent accessible surface area (SASA)	1136.07
Hydrophobic component of SASA (FOSA)	821.028
Hydrophilic component of SASA (FISA)	315.045
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2405.36
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	26.25
Free energy of solvation of dipole (dip^2/V)	0.0306234
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0730673
Globularity descriptor (glob)	0.764209
Predicted polarizability in cubic angstroms (QPpolrz)	79.193
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.681
Predicted octanol/gas partition coefficient (QPlogPoct)	56.39
Predicted water/gas partition coefficient (QPlogPw)	41.348
Predicted octanol/water partition coefficient (QPlogPo/w)	0.266
Predicted aqueous solubility (QPlogS)	-4.521
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.716
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.347
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	10.194
Predicted brain/blood partition coefficient (QPlogBB)	-4.057
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.48
Predicted skin permeability, log Kp (QPlogKp)	-5.694
PM3 calculated ionization potential (IP(ev))	10.17
PM3 calculated electron affinity (EA(eV))	-1.309
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.822
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	7.673
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)	235.835
Number of nitrogen and oxygen atoms (#NandO)	16
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
P49810	PSEN2	Gamma-secretase	T99204	SwissTargetPrediction
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SwissTargetPrediction
P05230	FGF1	Acidic fibroblast growth factor	T18639	SwissTargetPrediction
P09038	FGF2	Basic fibroblast growth factor	T31621	SwissTargetPrediction
Q9Y251	HPSE	Heparanase	T47623	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T99204	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49810	PSEN2
T99204	DI0380	Shoulder lesion	[ICD-11: FB53]	P49810	PSEN2
T99204	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49810	PSEN2
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
T47623	DI0020	African trypanosomiasis	[ICD-11: 1F51]	Q9Y251	HPSE
T47623	DI0310	Ocular disease	[ICD-11: N.A.]	Q9Y251	HPSE