Compound ID	CDAMM02734
Common name	Neonaucleoside A
IUPAC name	methyl 3-ethenyl-4-[2-[1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Molecular formula	C₄₄H₅₈N₂O₁₈

Experimental data

Retention time	18.89
Adduct	[M+H]+
Actual mz	903.376
Theoretical mz	903.375
Error	0.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4496

Identifiers and class information

Inchi key	LQIRTDPVBLPFPL-VPRBYBHANA-N
Smiles	O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCN3CCC=4C=5C=CC=CC5NC4C3CC6C(=COC(OC7OC(CO)C(O)C(O)C7O)C6C=C)C(=O)OC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00026767
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73802246
PlantCyc ID
UNPD ID	UNPD16573
Coconut ID	CNP0415818
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
Number of non-conjugated amine groups (#amine)	1
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)	23
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	902.945
Computed dipole moment(dipole)	8.296
Total solvent accessible surface area (SASA)	1071.82
Hydrophobic component of SASA (FOSA)	495.99
Hydrophilic component of SASA (FISA)	342.993
Pie component of the SASA (PISA)	232.838
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2331.98
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	29.8
Free energy of solvation of dipole (dip^2/V)	0.0295155
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0834094
Globularity descriptor (glob)	0.793461
Predicted polarizability in cubic angstroms (QPpolrz)	74.627
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.248
Predicted octanol/gas partition coefficient (QPlogPoct)	55.714
Predicted water/gas partition coefficient (QPlogPw)	43.676
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.631
Predicted aqueous solubility (QPlogS)	-0.684
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.94
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.711
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.381
Predicted brain/blood partition coefficient (QPlogBB)	-4.056
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.444
Predicted skin permeability, log Kp (QPlogKp)	-6.875
PM3 calculated ionization potential (IP(ev))	8.223
PM3 calculated electron affinity (EA(eV))	0.097
Number of likely metabolic reactions (#metab)	15
Prediction of binding to human serum albumin (QPlogKhsa)	-1.605
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)	291.551
Number of nitrogen and oxygen atoms (#NandO)	20
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
P18825	ADRA2C	Adrenergic receptor alpha-2	T01777	SEA
P11387	TOP1	DNA topoisomerase I	T09826	SEA
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
P17931	LGALS3	Galectin-3	T72038	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T01777	DI0166	Glaucoma	[ICD-11: 9C61]	P18825	ADRA2C
T01777	DI0190	Hypertension	[ICD-11: BA00-BA04]	P18825	ADRA2C
T01777	DI0196	Hypotension	[ICD-11: BA20-BA21]	P18825	ADRA2C
T01777	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18825	ADRA2C
T01777	DI0310	Ocular disease	[ICD-11: N.A.]	P18825	ADRA2C
T01777	DI0396	Substance abuse	[ICD-11: 6C40]	P18825	ADRA2C
T09826	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P11387	TOP1
T09826	DI0095	Colorectal cancer	[ICD-11: 2B91]	P11387	TOP1
T09826	DI0238	Lung cancer	[ICD-11: 2C25]	P11387	TOP1
T09826	DI0321	Ovarian cancer	[ICD-11: 2C73]	P11387	TOP1
T09826	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11387	TOP1
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
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3