Compound ID	CDAMM02151
Common name	Aconifine
IUPAC name	[8-acetyloxy-11-ethyl-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Molecular formula	C₃₄H₄₇NO₁₂

Experimental data

Retention time	15.47
Adduct	[M+H]+
Actual mz	662.317
Theoretical mz	662.317
Error	0.72
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5066

Identifiers and class information

Inchi key	GMSKTJVHWUUOMY-RVRJRWMSNA-N
Smiles	O=C(OC1C2C3(O)CC1(O)C(OC)C(O)C2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C53C(OC)CC6O)C=7C=CC=CC7
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00001610
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:2429
Pubchem Compound ID	3748601
PlantCyc ID
UNPD ID	UNPD122740
Coconut ID	CNP0305257
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	661.745
Computed dipole moment(dipole)	6.562
Total solvent accessible surface area (SASA)	872.612
Hydrophobic component of SASA (FOSA)	548.965
Hydrophilic component of SASA (FISA)	145.5
Pie component of the SASA (PISA)	178.147
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1816.68
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	17.7
Free energy of solvation of dipole (dip^2/V)	0.0237015
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0405678
Globularity descriptor (glob)	0.825143
Predicted polarizability in cubic angstroms (QPpolrz)	59.903
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.91
Predicted octanol/gas partition coefficient (QPlogPoct)	35.821
Predicted water/gas partition coefficient (QPlogPw)	24.446
Predicted octanol/water partition coefficient (QPlogPo/w)	1.802
Predicted aqueous solubility (QPlogS)	-2.598
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.689
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.937
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	103.043
Predicted brain/blood partition coefficient (QPlogBB)	-1.246
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	46.927
Predicted skin permeability, log Kp (QPlogKp)	-4.388
PM3 calculated ionization potential (IP(ev))	8.73
PM3 calculated electron affinity (EA(eV))	0.508
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.374
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	47.608
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)	153.893
Number of nitrogen and oxygen atoms (#NandO)	13
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
P08183	ABCB1	P-glycoprotein 1	T25258	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1