Compound ID	CDAMM02830
Common name	Salasol B
IUPAC name	[12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
Molecular formula	C₃₃H₃₈O₁₀

Experimental data

Retention time	21.64
Adduct	[M+H]+
Actual mz	595.252
Theoretical mz	595.253
Error	1.64
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7999

Identifiers and class information

Inchi key	NCRKYBJLAZLWCK-UHFFFAOYNA-N
Smiles	O=C(OC1CC(C)C23OC(C)(C)C(CC(OC(=O)C=4C=CC=CC4)C2(COC(=O)C)C1O)C3OC(=O)C)C=5C=CC=CC5
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00031269
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85384562
PlantCyc ID
UNPD ID	UNPD193986
Coconut ID	CNP0322379
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)	8
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	594.657
Computed dipole moment(dipole)	3.478
Total solvent accessible surface area (SASA)	857.979
Hydrophobic component of SASA (FOSA)	360.942
Hydrophilic component of SASA (FISA)	140.219
Pie component of the SASA (PISA)	356.818
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1713.97
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	10.45
Free energy of solvation of dipole (dip^2/V)	0.0070585
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0121798
Globularity descriptor (glob)	0.807281
Predicted polarizability in cubic angstroms (QPpolrz)	60.71
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.72
Predicted octanol/gas partition coefficient (QPlogPoct)	27.881
Predicted water/gas partition coefficient (QPlogPw)	15.158
Predicted octanol/water partition coefficient (QPlogPo/w)	5.076
Predicted aqueous solubility (QPlogS)	-6.518
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.806
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.352
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	463.664
Predicted brain/blood partition coefficient (QPlogBB)	-1.353
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	215.553
Predicted skin permeability, log Kp (QPlogKp)	-2.079
PM3 calculated ionization potential (IP(ev))	9.854
PM3 calculated electron affinity (EA(eV))	0.593
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.802
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.468
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)	149.398
Number of nitrogen and oxygen atoms (#NandO)	10
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

Target associated diseases

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