Compound ID	CDAMM02234
Common name	Neonaucleoside C
IUPAC name	1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-4-[5-ethenyl-1-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Molecular formula	C₄₄H₅₄N₂O₂₀

Experimental data

Retention time	0.45
Adduct	[M+H]+
Actual mz	931.334
Theoretical mz	931.334
Error	0.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0515

Identifiers and class information

Inchi key	APXDLYAWLHQGTH-RUDXOEORNA-N
Smiles	O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1C4OC(=O)C5=COC(OC6OC(CO)C(O)C(O)C6O)C(C=C)C5C4)CC7C(=COC(OC8OC(CO)C(O)C(O)C8O)C7C=C)C(=O)OC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00026769
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73803281
PlantCyc ID
UNPD ID	UNPD15510
Coconut ID	CNP0190014
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	16
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	20
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	930.912
Computed dipole moment(dipole)	16.673
Total solvent accessible surface area (SASA)	994.592
Hydrophobic component of SASA (FOSA)	367.634
Hydrophilic component of SASA (FISA)	366.525
Pie component of the SASA (PISA)	260.433
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2253.09
Number of hydrogen bond donors (donorHB)	11
Number of hydrogen bond acceptors (accptHB)	32.3
Free energy of solvation of dipole (dip^2/V)	0.123387
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.107709
Globularity descriptor (glob)	0.835677
Predicted polarizability in cubic angstroms (QPpolrz)	73.66
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.948
Predicted octanol/gas partition coefficient (QPlogPoct)	61.395
Predicted water/gas partition coefficient (QPlogPw)	49.891
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.374
Predicted aqueous solubility (QPlogS)	-0.691
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.467
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.352
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.209
Predicted brain/blood partition coefficient (QPlogBB)	-3.742
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.073
Predicted skin permeability, log Kp (QPlogKp)	-7.5
PM3 calculated ionization potential (IP(ev))	8.406
PM3 calculated electron affinity (EA(eV))	0.708
Number of likely metabolic reactions (#metab)	15
Prediction of binding to human serum albumin (QPlogKhsa)	-1.852
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	343.601
Number of nitrogen and oxygen atoms (#NandO)	22
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
P60568	IL2	Interleukin-2	T61698	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