Compound ID	CDAMM02304
Common name	Succulentoside F
IUPAC name	2-[2-[[7,9-dihydroxy-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]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
Molecular formula	C₄₀H₆₈O₁₂

Experimental data

Retention time	5.11
Adduct	[M+H]+
Actual mz	741.479
Theoretical mz	741.478
Error	0.84
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8264

Identifiers and class information

Inchi key	WRMPENMOQASSJE-LKHXJMIRNA-N
Smiles	OC1COC(OC2C(O)COC(OC3CC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6C(O)CC54C)C7(C)CCC(C37)C(O)(C)C)C2O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00044332
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163048497
PlantCyc ID
UNPD ID	UNPD123507
Coconut ID	CNP0331326
LipidMAPS ID
NANPDB ID	NANPDB_1240

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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	740.97
Computed dipole moment(dipole)	4.908
Total solvent accessible surface area (SASA)	995.035
Hydrophobic component of SASA (FOSA)	746.979
Hydrophilic component of SASA (FISA)	248.056
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2081.6
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	19.45
Free energy of solvation of dipole (dip^2/V)	0.0115726
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0552874
Globularity descriptor (glob)	0.792363
Predicted polarizability in cubic angstroms (QPpolrz)	68.804
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.737
Predicted octanol/gas partition coefficient (QPlogPoct)	45.716
Predicted water/gas partition coefficient (QPlogPw)	31.808
Predicted octanol/water partition coefficient (QPlogPo/w)	1.74
Predicted aqueous solubility (QPlogS)	-5.086
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.93
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.892
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	44.013
Predicted brain/blood partition coefficient (QPlogBB)	-2.854
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	16.913
Predicted skin permeability, log Kp (QPlogKp)	-4.843
PM3 calculated ionization potential (IP(ev))	10.238
PM3 calculated electron affinity (EA(eV))	-1.398
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.174
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	27.674
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)	180.464
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
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