Compound ID	CDAMM02769
Common name	Alpindenoside A
IUPAC name	3-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,10a-trimethyl-2,4,5,6,6a,8,9,10-octahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one
Molecular formula	C₃₂H₄₈O₁₃

Experimental data

Retention time	18.98
Adduct	[M+H]+
Actual mz	641.317
Theoretical mz	641.316
Error	0.51
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0856

Identifiers and class information

Inchi key	IZXTUEVONKCKCQ-CDRXILIDNA-N
Smiles	O=C1OCC(=C1)C2OCC3=C(C2)C4(C)CCC(OC5OC(CO)C(O)C(O)C5OC6OC(C)C(O)C(O)C6O)C(C)(C)C4CC3
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00047375
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74941380
PlantCyc ID
UNPD ID	UNPD101047
Coconut ID	CNP0287688
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	11
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	640.723
Computed dipole moment(dipole)	11.121
Total solvent accessible surface area (SASA)	866.55
Hydrophobic component of SASA (FOSA)	552.178
Hydrophilic component of SASA (FISA)	282.645
Pie component of the SASA (PISA)	31.728
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1758.56
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	21.7
Free energy of solvation of dipole (dip^2/V)	0.0703345
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0613397
Globularity descriptor (glob)	0.813097
Predicted polarizability in cubic angstroms (QPpolrz)	57.463
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.903
Predicted octanol/gas partition coefficient (QPlogPoct)	41.088
Predicted water/gas partition coefficient (QPlogPw)	31.678
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.797
Predicted aqueous solubility (QPlogS)	-3.207
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.847
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.708
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	20.681
Predicted brain/blood partition coefficient (QPlogBB)	-2.95
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7.476
Predicted skin permeability, log Kp (QPlogKp)	-5.561
PM3 calculated ionization potential (IP(ev))	9.411
PM3 calculated electron affinity (EA(eV))	0.483
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.997
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	6.947
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)	201.658
Number of nitrogen and oxygen atoms (#NandO)	13
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
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	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
T40800	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	P05023	ATP1A1
T40800	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P05023	ATP1A1
T40800	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P05023	ATP1A1
T40800	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P05023	ATP1A1
T40800	DI0186	Hyperhidrosis	[ICD-11: EE00]	P05023	ATP1A1
T40800	DI0243	Malaria	[ICD-11: 1F40-1F45]	P05023	ATP1A1
T40800	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P05023	ATP1A1
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