Compound ID	CDAMM02192
Common name	5-Decinnamoyltaxuspine D
IUPAC name	(2,9,10,13-tetraacetyloxy-5,11-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-12-enyl) acetate
Molecular formula	C₃₀H₄₂O₁₂

Experimental data

Retention time	8.89
Adduct	[M+Na]+
Actual mz	617.256
Theoretical mz	617.257
Error	1.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6892

Identifiers and class information

Inchi key	NJZSMGYGWKGBPU-CCDLCWJONA-N
Smiles	O=C(OC1=C(C)C2(O)C(OC(=O)C)C(OC(=O)C)C3(C)C(OC(=O)C)CC(O)C(=C)C3C(OC(=O)C)C(C1)C2(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00043211
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	18413724
PlantCyc ID
UNPD ID	UNPD120519
Coconut ID	CNP0109331
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	7
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	594.655
Computed dipole moment(dipole)	9.144
Total solvent accessible surface area (SASA)	782.625
Hydrophobic component of SASA (FOSA)	627.316
Hydrophilic component of SASA (FISA)	136.275
Pie component of the SASA (PISA)	19.035
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1642.61
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	12.95
Free energy of solvation of dipole (dip^2/V)	0.0508987
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0234008
Globularity descriptor (glob)	0.860269
Predicted polarizability in cubic angstroms (QPpolrz)	55.27
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.688
Predicted octanol/gas partition coefficient (QPlogPoct)	29.068
Predicted water/gas partition coefficient (QPlogPw)	16.8
Predicted octanol/water partition coefficient (QPlogPo/w)	3.222
Predicted aqueous solubility (QPlogS)	-4.664
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.98
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.884
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	505.369
Predicted brain/blood partition coefficient (QPlogBB)	-1.086
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	236.584
Predicted skin permeability, log Kp (QPlogKp)	-3.292
PM3 calculated ionization potential (IP(ev))	9.489
PM3 calculated electron affinity (EA(eV))	-0.345
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.271
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	68.285
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)	189.003
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names