Compound ID	CDAMM02220
Common name	Reissantin A
IUPAC name	(5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl) 1-methyl-6-oxopyridine-3-carboxylate
Molecular formula	C₃₃H₃₉NO₁₁

Experimental data

Retention time	8.76
Adduct	[M+H]+
Actual mz	626.259
Theoretical mz	626.259
Error	0.44
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2653

Identifiers and class information

Inchi key	PEFXNCJFEYSZKT-UHFFFAOYNA-N
Smiles	O=C(OC1C(OC(=O)C)C2C(OC(=O)C=3C=CC(=O)N(C3)C)C4(OC2(C)C)C(O)(C)CCC(OC(=O)C)C14C)C=5C=CC=CC5
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00045038
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73090926
PlantCyc ID
UNPD ID	UNPD88782
Coconut ID	CNP0216580
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)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	625.671
Computed dipole moment(dipole)	4.286
Total solvent accessible surface area (SASA)	890.192
Hydrophobic component of SASA (FOSA)	490.231
Hydrophilic component of SASA (FISA)	146.487
Pie component of the SASA (PISA)	253.474
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1769.05
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	12.5
Free energy of solvation of dipole (dip^2/V)	0.0103847
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0140419
Globularity descriptor (glob)	0.794648
Predicted polarizability in cubic angstroms (QPpolrz)	62.569
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.601
Predicted octanol/gas partition coefficient (QPlogPoct)	29.54
Predicted water/gas partition coefficient (QPlogPw)	16.815
Predicted octanol/water partition coefficient (QPlogPo/w)	4.355
Predicted aqueous solubility (QPlogS)	-6.404
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.572
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.064
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	404.357
Predicted brain/blood partition coefficient (QPlogBB)	-1.405
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	185.913
Predicted skin permeability, log Kp (QPlogKp)	-2.654
PM3 calculated ionization potential (IP(ev))	9.196
PM3 calculated electron affinity (EA(eV))	0.631
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.537
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	73.184
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)	179.423
Number of nitrogen and oxygen atoms (#NandO)	12
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	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