Compound ID	CDAMM02409
Common name	(-)-Triptofordin C 1
IUPAC name	(5,12-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) benzoate
Molecular formula	C₃₃H₃₆O₁₁

Experimental data

Retention time	0.38
Adduct	[2M+K]+
Actual mz	1255.41
Theoretical mz	1255.42
Error	0.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.445

Identifiers and class information

Inchi key	NYRHSWLZSNQMFY-UHFFFAOYNA-N
Smiles	O=C(OC1C(OC(=O)C=2C=CC=CC2)C3(C)C(OC(=O)C)C(=O)CC(O)(C)C43OC(C)(C)C1C4OC(=O)C)C=5C=CC=CC5
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00013135
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	13874094
PlantCyc ID
UNPD ID	UNPD91203
Coconut ID	CNP0193766
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	7
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	608.641
Computed dipole moment(dipole)	4.021
Total solvent accessible surface area (SASA)	842.296
Hydrophobic component of SASA (FOSA)	352.688
Hydrophilic component of SASA (FISA)	153.26
Pie component of the SASA (PISA)	336.348
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1705.31
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	11.5
Free energy of solvation of dipole (dip^2/V)	0.0094798
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0136532
Globularity descriptor (glob)	0.81954
Predicted polarizability in cubic angstroms (QPpolrz)	60.81
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.516
Predicted octanol/gas partition coefficient (QPlogPoct)	28.64
Predicted water/gas partition coefficient (QPlogPw)	16.324
Predicted octanol/water partition coefficient (QPlogPo/w)	4.459
Predicted aqueous solubility (QPlogS)	-5.981
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.713
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.056
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	348.766
Predicted brain/blood partition coefficient (QPlogBB)	-1.38
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	158.447
Predicted skin permeability, log Kp (QPlogKp)	-2.487
PM3 calculated ionization potential (IP(ev))	9.88
PM3 calculated electron affinity (EA(eV))	0.507
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.603
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.643
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)	172.409
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
Q08828	ADCY1	Brain adenylate cyclase 1	T63609	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	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
T63609	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	Q08828	ADCY1