Compound ID	CDAMM02705
Common name	Fokienagarofuran A
IUPAC name	(5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
Molecular formula	C₄₀H₄₂O₁₁

Experimental data

Retention time	9.21
Adduct	[M+H]+
Actual mz	699.272
Theoretical mz	699.28
Error	11.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6644

Identifiers and class information

Inchi key	NDGTVMJNLFEYMW-UHFFFAOYNA-N
Smiles	O=C(OCC12C(OC(=O)C=3C=CC=CC3)CC4C(OC(=O)C)C2(OC4(C)C)C(C)CC(OC(=O)C=5C=CC=CC5)C1OC(=O)C)C=6C=CC=CC6
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00039218
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73015121
PlantCyc ID
UNPD ID	UNPD174377
Coconut ID	CNP0339388
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	698.765
Computed dipole moment(dipole)	2.166
Total solvent accessible surface area (SASA)	969.605
Hydrophobic component of SASA (FOSA)	332.359
Hydrophilic component of SASA (FISA)	123.42
Pie component of the SASA (PISA)	513.827
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1985.97
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	10.75
Free energy of solvation of dipole (dip^2/V)	0.002362
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.788048
Predicted polarizability in cubic angstroms (QPpolrz)	72.453
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.931
Predicted octanol/gas partition coefficient (QPlogPoct)	30.807
Predicted water/gas partition coefficient (QPlogPw)	14.991
Predicted octanol/water partition coefficient (QPlogPo/w)	6.764
Predicted aqueous solubility (QPlogS)	-7.497
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.012
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.412
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	669.131
Predicted brain/blood partition coefficient (QPlogBB)	-1.304
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	320.441
Predicted skin permeability, log Kp (QPlogKp)	-1.12
PM3 calculated ionization potential (IP(ev))	9.933
PM3 calculated electron affinity (EA(eV))	0.514
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	1.126
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.245
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)	157.087
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

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

Target associated diseases

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