Compound ID	CDAMM02411
Common name	(-)-Buxapapinolamine
IUPAC name	[6-benzamido-15-[1-(dimethylamino)ethyl]-7-formyl-9-hydroxy-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
Molecular formula	C₃₅H₄₈N₂O₅

Experimental data

Retention time	7.19
Adduct	[M+H]+
Actual mz	577.363
Theoretical mz	577.363
Error	0.82
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0524

Identifiers and class information

Inchi key	VYNQRHYSCBDBNY-PSZFAXMVNA-N
Smiles	O=CC1(C)C(NC(=O)C=2C=CC=CC2)CC=C3CC4=CCC5(C)C(C(OC(=O)C)CC5(C)C4CC(O)C31)C(N(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00025465
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	13970424
PlantCyc ID
UNPD ID	UNPD8210
Coconut ID	CNP0125253
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)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	576.775
Computed dipole moment(dipole)	12.067
Total solvent accessible surface area (SASA)	895.221
Hydrophobic component of SASA (FOSA)	511.704
Hydrophilic component of SASA (FISA)	142.865
Pie component of the SASA (PISA)	240.653
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1780.12
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	9.2
Free energy of solvation of dipole (dip^2/V)	0.0817969
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0102768
Globularity descriptor (glob)	0.793478
Predicted polarizability in cubic angstroms (QPpolrz)	62.89
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.589
Predicted octanol/gas partition coefficient (QPlogPoct)	28.81
Predicted water/gas partition coefficient (QPlogPw)	13.465
Predicted octanol/water partition coefficient (QPlogPo/w)	5.35
Predicted aqueous solubility (QPlogS)	-6.631
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.543
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.748
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	109.148
Predicted brain/blood partition coefficient (QPlogBB)	-0.973
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	49.939
Predicted skin permeability, log Kp (QPlogKp)	-4.695
PM3 calculated ionization potential (IP(ev))	9.167
PM3 calculated electron affinity (EA(eV))	0.364
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	1.288
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	68.832
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)	117.492
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names