Compound ID	CDAMM02136
Common name	Vakognavine
IUPAC name	(4,16,18-triacetyloxy-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
Molecular formula	C₃₄H₃₇NO₁₀

Experimental data

Retention time	0.43
Adduct	[M+H]+
Actual mz	620.249
Theoretical mz	620.249
Error	1.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6361

Identifiers and class information

Inchi key	COSBAEJVJIUFND-GZEBWQPSNA-N
Smiles	O=CC1(C)CC(OC(=O)C=2C=CC=CC2)C(OC(=O)C)C34C5N(C)C(CC67C(OC(=O)C)C(=C)C(C(=O)C56)C(OC(=O)C)C73)C14
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00025030
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	494478
PlantCyc ID
UNPD ID	UNPD77592
Coconut ID	CNP0139173
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	6
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	619.667
Computed dipole moment(dipole)	9.307
Total solvent accessible surface area (SASA)	789.282
Hydrophobic component of SASA (FOSA)	418.258
Hydrophilic component of SASA (FISA)	203.735
Pie component of the SASA (PISA)	167.289
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1667.8
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	14
Free energy of solvation of dipole (dip^2/V)	0.0519349
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.861712
Predicted polarizability in cubic angstroms (QPpolrz)	58.336
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.952
Predicted octanol/gas partition coefficient (QPlogPoct)	28.444
Predicted water/gas partition coefficient (QPlogPw)	16.609
Predicted octanol/water partition coefficient (QPlogPo/w)	1.617
Predicted aqueous solubility (QPlogS)	-1.647
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.158
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.294
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	28.892
Predicted brain/blood partition coefficient (QPlogBB)	-1.229
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	11.872
Predicted skin permeability, log Kp (QPlogKp)	-6.172
PM3 calculated ionization potential (IP(ev))	9.408
PM3 calculated electron affinity (EA(eV))	0.608
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.54
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	36.64
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)	186.979
Number of nitrogen and oxygen atoms (#NandO)	11
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