Compound ID	CDAMM02204
Common name	Nicandrose D
IUPAC name	[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
Molecular formula	C₃₀H₅₂O₁₄

Experimental data

Retention time	12.73
Adduct	[M+H]+
Actual mz	637.343
Theoretical mz	637.343
Error	0.75
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6492

Identifiers and class information

Inchi key	HNLDKIWEAVTCKP-BXXLCDLINA-N
Smiles	O=C(OC1C(OC(CO)C(O)C1OC(=O)C(C)C)OC2(OC(CO)C(O)C2OC(=O)C(C)C)CO)CCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Saccharolipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00041700
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	45360069
PlantCyc ID
UNPD ID	UNPD29148
Coconut ID	CNP0174040
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	23
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	636.732
Computed dipole moment(dipole)	3.622
Total solvent accessible surface area (SASA)	984.825
Hydrophobic component of SASA (FOSA)	756
Hydrophilic component of SASA (FISA)	228.825
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1945.79
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	17.7
Free energy of solvation of dipole (dip^2/V)	0.0067423
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0401883
Globularity descriptor (glob)	0.765366
Predicted polarizability in cubic angstroms (QPpolrz)	56.948
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.119
Predicted octanol/gas partition coefficient (QPlogPoct)	35.519
Predicted water/gas partition coefficient (QPlogPw)	23.329
Predicted octanol/water partition coefficient (QPlogPo/w)	2.069
Predicted aqueous solubility (QPlogS)	-3.877
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.956
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.329
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	66.981
Predicted brain/blood partition coefficient (QPlogBB)	-3.427
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	26.628
Predicted skin permeability, log Kp (QPlogKp)	-3.529
PM3 calculated ionization potential (IP(ev))	10.94
PM3 calculated electron affinity (EA(eV))	-0.692
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.625
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	45.824
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)	208.775
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SEA
O00206	TLR4	Toll-like receptor 4 (by homology)	T81443	SEA
Q02156	PRKCE	Protein kinase C epsilon	T00895	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
P16109	SELP	P-selectin	T10965	SEA
O00142	TK2	Thymidine kinase, mitochondrial	T22976	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T81443	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	O00206	TLR4
T81443	DI0346	Prostate cancer	[ICD-11: 2C82]	O00206	TLR4
T81443	DI0375	Sepsis	[ICD-11: 1G40-1G41]	O00206	TLR4
T00895	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	Q02156	PRKCE
T00895	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q02156	PRKCE
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
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T22976	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	O00142	TK2