Compound ID	CDAMM01250
Common name	Purpurenin
IUPAC name	4-[13-[5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-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	6.9231

Identifiers and class information

Inchi key	MFGFWXCTLLADHW-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CCCCCCCC(O)CCCCC(O)C2OC(CC2)C3OC(CC3)C(O)CCCCC(O)CCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0032588
KNApSAcK ID	C00049896
FooDB ID	FDB010525
DrugBank ID
ChEBI ID
Pubchem Compound ID	85165175
PlantCyc ID
UNPD ID	UNPD139977
Coconut ID	CNP0284639
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	5.635
Total solvent accessible surface area (SASA)	1270.7
Hydrophobic component of SASA (FOSA)	1037.36
Hydrophilic component of SASA (FISA)	207.021
Pie component of the SASA (PISA)	26.319
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2311.73
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.2
Free energy of solvation of dipole (dip^2/V)	0.0137354
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0207759
Globularity descriptor (glob)	0.665394
Predicted polarizability in cubic angstroms (QPpolrz)	68.634
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.179
Predicted octanol/gas partition coefficient (QPlogPoct)	34.96
Predicted water/gas partition coefficient (QPlogPw)	17.048
Predicted octanol/water partition coefficient (QPlogPo/w)	6.268
Predicted aqueous solubility (QPlogS)	-9.297
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.025
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.072
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	107.824
Predicted brain/blood partition coefficient (QPlogBB)	-4.241
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	44.548
Predicted skin permeability, log Kp (QPlogKp)	-2.554
PM3 calculated ionization potential (IP(ev))	10.295
PM3 calculated electron affinity (EA(eV))	0.427
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.771
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	74.114
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)	136.213
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