Compound ID	CDAMM02850
Common name	Quinquenoside F1
IUPAC name	2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(2,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₄₂H₇₄O₁₅

Experimental data

Retention time	20.81
Adduct	[M+Na]+
Actual mz	841.485
Theoretical mz	841.492
Error	7.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4355

Identifiers and class information

Inchi key	UGMWBGKFEUXCMG-UHFFFAOYNA-N
Smiles	OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(O)(C)CCC(O)C(O)(C)C)C3(C)C)CO)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0039398
KNApSAcK ID
FooDB ID	FDB018972
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752636
PlantCyc ID
UNPD ID	UNPD23644
Coconut ID	CNP0231121
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)	22
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	819.038
Computed dipole moment(dipole)	9.375
Total solvent accessible surface area (SASA)	1065.12
Hydrophobic component of SASA (FOSA)	725.34
Hydrophilic component of SASA (FISA)	339.781
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2279.2
Number of hydrogen bond donors (donorHB)	11
Number of hydrogen bond acceptors (accptHB)	23.6
Free energy of solvation of dipole (dip^2/V)	0.0385643
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0734868
Globularity descriptor (glob)	0.786359
Predicted polarizability in cubic angstroms (QPpolrz)	70.933
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.725
Predicted octanol/gas partition coefficient (QPlogPoct)	53.666
Predicted water/gas partition coefficient (QPlogPw)	39.097
Predicted octanol/water partition coefficient (QPlogPo/w)	0.281
Predicted aqueous solubility (QPlogS)	-3.391
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.587
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.989
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.94
Predicted brain/blood partition coefficient (QPlogBB)	-4.426
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.941
Predicted skin permeability, log Kp (QPlogKp)	-5.669
PM3 calculated ionization potential (IP(ev))	10.2
PM3 calculated electron affinity (EA(eV))	-1.821
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-0.858
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	3.563
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)	244.81
Number of nitrogen and oxygen atoms (#NandO)	15
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	SwissTargetPrediction and SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SwissTargetPrediction and SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SwissTargetPrediction and SEA
Q9Y251	HPSE	Heparanase	T47623	SwissTargetPrediction
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
T47623	DI0020	African trypanosomiasis	[ICD-11: 1F51]	Q9Y251	HPSE
T47623	DI0310	Ocular disease	[ICD-11: N.A.]	Q9Y251	HPSE
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