Compound ID	CDAMM01873
Common name	Celangulin
IUPAC name	[4,5,8,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
Molecular formula	C₃₂H₄₀O₁₄

Experimental data

Retention time	19.42
Adduct	[M+K]+
Actual mz	687.205
Theoretical mz	687.205
Error	0.35
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2744

Identifiers and class information

Inchi key	SIEZSHWOPJNWFA-UHFFFAOYNA-N
Smiles	O=C(OC1C(OC(=O)C)C2C(OC(=O)C)C3(OC2(C)C)C(O)(C)CC(OC(=O)C)C(OC(=O)C)C13COC(=O)C)C=4C=CC=CC4
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Curcuma longa L.

External sources

HMDB ID
KNApSAcK ID	C00013131
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	569226
PlantCyc ID
UNPD ID	UNPD143957
Coconut ID	CNP0352450
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)	9
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	648.66
Computed dipole moment(dipole)	2.626
Total solvent accessible surface area (SASA)	866.946
Hydrophobic component of SASA (FOSA)	505.726
Hydrophilic component of SASA (FISA)	201.014
Pie component of the SASA (PISA)	160.206
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1796.62
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	13.5
Free energy of solvation of dipole (dip^2/V)	0.003838
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0155719
Globularity descriptor (glob)	0.824412
Predicted polarizability in cubic angstroms (QPpolrz)	61.498
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.334
Predicted octanol/gas partition coefficient (QPlogPoct)	29.843
Predicted water/gas partition coefficient (QPlogPw)	17.039
Predicted octanol/water partition coefficient (QPlogPo/w)	3.629
Predicted aqueous solubility (QPlogS)	-5.267
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.258
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.137
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	122.937
Predicted brain/blood partition coefficient (QPlogBB)	-1.951
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	51.334
Predicted skin permeability, log Kp (QPlogKp)	-3.796
PM3 calculated ionization potential (IP(ev))	10.164
PM3 calculated electron affinity (EA(eV))	0.618
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.331
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.679
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)	217.323
Number of nitrogen and oxygen atoms (#NandO)	14
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	SwissTargetPrediction and SEA
P09382	LGALS1	Galectin-1	T09544	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