Compound ID	CDAMM02024
Common name	Neonaucleoside B
IUPAC name	4-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
Molecular formula	C₄₅H₅₄N₂O₂₀

Experimental data

Retention time	16.67
Adduct	[M+Na]+
Actual mz	965.323
Theoretical mz	965.316
Error	6.82
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.193

Identifiers and class information

Inchi key	CKFYUMFIMANAFG-NPXLHLKONA-N
Smiles	O=C(O)C=1N=C(C=2NC=3C=CC=CC3C2C1CCC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4C=C)C(=O)OC)CC6C(=COC(OC7OC(CO)C(O)C(O)C7O)C6C=C)C(=O)OC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00026768
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73803278
PlantCyc ID
UNPD ID	UNPD143793
Coconut ID	CNP0364131
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	15
Number of non-conjugated amine groups (#amine)	0
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)	24
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	942.923
Computed dipole moment(dipole)	7.262
Total solvent accessible surface area (SASA)	1146.11
Hydrophobic component of SASA (FOSA)	548.749
Hydrophilic component of SASA (FISA)	409.156
Pie component of the SASA (PISA)	188.208
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2453.03
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	30.8
Free energy of solvation of dipole (dip^2/V)	0.0214964
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0849813
Globularity descriptor (glob)	0.767491
Predicted polarizability in cubic angstroms (QPpolrz)	78.403
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.993
Predicted octanol/gas partition coefficient (QPlogPoct)	59.035
Predicted water/gas partition coefficient (QPlogPw)	46.23
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.026
Predicted aqueous solubility (QPlogS)	-2.381
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.467
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.384
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.331
Predicted brain/blood partition coefficient (QPlogBB)	-5.514
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.109
Predicted skin permeability, log Kp (QPlogKp)	-6.093
PM3 calculated ionization potential (IP(ev))	8.41
PM3 calculated electron affinity (EA(eV))	0.651
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	-1.842
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)	348.061
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
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
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