Compound ID	CDAMM02391
Common name	C-curarine
IUPAC name	(1R,9R,11R,13S,15S,16S,19R,29S,30E,32S,35S,38E)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene
Molecular formula	C₄₀H₄₄N₄O

Experimental data

Retention time	4.5
Adduct	[M+H]+
Actual mz	597.359
Theoretical mz	597.359
Error	0.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1921

Identifiers and class information

Inchi key	DWELRYDMYVJVSL-ZDAJIBGCNA-N
Smiles	O1C23C4=CN5C=6C=CC=CC6C78CC[N+]9(C)CC(=CC)C(C(=CN3C=%10C=CC=CC%10C%112CC[N+]%12(C)CC(=CC)C4CC%11%12)C157)CC89
Superclass	Alkaloids and derivatives
Class	Strychnos alkaloids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00001711
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:3253
Pubchem Compound ID	5281386
PlantCyc ID
UNPD ID	UNPD152077
Coconut ID	CNP0342496
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	596.814
Computed dipole moment(dipole)	8.559
Total solvent accessible surface area (SASA)	847.504
Hydrophobic component of SASA (FOSA)	550.125
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	297.379
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1716.25
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0426875
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.817981
Predicted polarizability in cubic angstroms (QPpolrz)	65.37
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.034
Predicted octanol/gas partition coefficient (QPlogPoct)	22.843
Predicted water/gas partition coefficient (QPlogPw)	4.521
Predicted octanol/water partition coefficient (QPlogPo/w)	8.54
Predicted aqueous solubility (QPlogS)	-15.035
Conformation-independent predicted aqueous solubility (CIQPlogS)	-15.035
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.895
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.951
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.472
PM3 calculated ionization potential (IP(ev))	2.698
PM3 calculated electron affinity (EA(eV))	0.986
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	3.4
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	9.279
Number of nitrogen and oxygen atoms (#NandO)	5
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