Compound ID	CDAMM00839
Common name	Rollitacin
IUPAC name	4-[13-hydroxy-13-[5-[5-(1,5,6-trihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Molecular formula	C₃₇H₆₆O₈

Experimental data

Retention time	18.48
Adduct	[M+NH4]+
Actual mz	656.507
Theoretical mz	656.51
Error	3.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0072

Identifiers and class information

Inchi key	SWLPIUHJTSWWOJ-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CCCCCCCCCCCCC(O)C2OC(CC2)C3OC(CC3)C(O)CCCC(O)C(O)CCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0031136
KNApSAcK ID	C00044104
FooDB ID	FDB003147
DrugBank ID
ChEBI ID
Pubchem Compound ID	3808420
PlantCyc ID
UNPD ID	UNPD17088
Coconut ID	CNP0321427
LipidMAPS ID
NANPDB ID	NANPDB_1940

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	28
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	638.924
Computed dipole moment(dipole)	8.56
Total solvent accessible surface area (SASA)	1285.3
Hydrophobic component of SASA (FOSA)	1060.94
Hydrophilic component of SASA (FISA)	190.745
Pie component of the SASA (PISA)	33.616
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2326.49
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.2
Free energy of solvation of dipole (dip^2/V)	0.031497
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.02054
Globularity descriptor (glob)	0.660635
Predicted polarizability in cubic angstroms (QPpolrz)	69.294
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.391
Predicted octanol/gas partition coefficient (QPlogPoct)	35.326
Predicted water/gas partition coefficient (QPlogPw)	17.022
Predicted octanol/water partition coefficient (QPlogPo/w)	6.475
Predicted aqueous solubility (QPlogS)	-9.55
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.025
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.184
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	153.839
Predicted brain/blood partition coefficient (QPlogBB)	-4.038
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	65.413
Predicted skin permeability, log Kp (QPlogKp)	-2.228
PM3 calculated ionization potential (IP(ev))	10.371
PM3 calculated electron affinity (EA(eV))	0.422
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.804
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.088
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)	137.287
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names