Compound ID	CDAMM02543
Common name	Candletoxin A
IUPAC name	[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate
Molecular formula	C₃₅H₄₄O₉

Experimental data

Retention time	12.89
Adduct	[M+Na]+
Actual mz	631.292
Theoretical mz	631.288
Error	6.78
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4874

Identifiers and class information

Inchi key	RWBRLONUEAWHRE-ONKLCCPINA-N
Smiles	O=C(OCC1=CC2C3C(OC(=O)CC=4C=CC=CC4)(CC(C)C2(O)C5C=C(C(=O)C5(O)C1)C)C3(C)COC(=O)C(C)CC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00003409
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:3352
Pubchem Compound ID	198485
PlantCyc ID
UNPD ID	UNPD121709
Coconut ID	CNP0379061
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	11
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	608.727
Computed dipole moment(dipole)	6.361
Total solvent accessible surface area (SASA)	824.963
Hydrophobic component of SASA (FOSA)	498.527
Hydrophilic component of SASA (FISA)	160.575
Pie component of the SASA (PISA)	165.861
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1766.18
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	9.5
Free energy of solvation of dipole (dip^2/V)	0.0229103
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0162856
Globularity descriptor (glob)	0.856553
Predicted polarizability in cubic angstroms (QPpolrz)	59.049
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.895
Predicted octanol/gas partition coefficient (QPlogPoct)	28.426
Predicted water/gas partition coefficient (QPlogPw)	13.785
Predicted octanol/water partition coefficient (QPlogPo/w)	5.397
Predicted aqueous solubility (QPlogS)	-5.91
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.975
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.644
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	297.284
Predicted brain/blood partition coefficient (QPlogBB)	-1.559
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	133.325
Predicted skin permeability, log Kp (QPlogKp)	-2.839
PM3 calculated ionization potential (IP(ev))	9.694
PM3 calculated electron affinity (EA(eV))	0.421
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	1.074
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	76.893
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)	156.372
Number of nitrogen and oxygen atoms (#NandO)	9
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
P08183	ABCB1	P-glycoprotein 1	T25258	SwissTargetPrediction

Target associated diseases

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