Compound ID	CDAMM01262
Common name	Donhexocin
IUPAC name	4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one
Molecular formula	C₃₅H₆₆O₈

Experimental data

Retention time	23.38
Adduct	[M+H]+
Actual mz	615.484
Theoretical mz	615.483
Error	0.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5659

Identifiers and class information

Inchi key	IRCFRVYGUCFTPA-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CC(O)CCCCCC(O)CCCCC(O)C(O)CCC(O)C(O)CCCCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0033087
KNApSAcK ID	C00040949
FooDB ID	FDB011082
DrugBank ID
ChEBI ID
Pubchem Compound ID	85270250
PlantCyc ID
UNPD ID	UNPD178562
Coconut ID	CNP0167231
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	35
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	614.902
Computed dipole moment(dipole)	9.677
Total solvent accessible surface area (SASA)	1272.69
Hydrophobic component of SASA (FOSA)	985.902
Hydrophilic component of SASA (FISA)	254.762
Pie component of the SASA (PISA)	32.031
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2289.19
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	13.2
Free energy of solvation of dipole (dip^2/V)	0.0409073
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0254054
Globularity descriptor (glob)	0.660027
Predicted polarizability in cubic angstroms (QPpolrz)	63.292
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.953
Predicted octanol/gas partition coefficient (QPlogPoct)	36.324
Predicted water/gas partition coefficient (QPlogPw)	18.802
Predicted octanol/water partition coefficient (QPlogPo/w)	5.403
Predicted aqueous solubility (QPlogS)	-7.855
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.298
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.186
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	38.018
Predicted brain/blood partition coefficient (QPlogBB)	-5.445
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	14.438
Predicted skin permeability, log Kp (QPlogKp)	-2.742
PM3 calculated ionization potential (IP(ev))	10.527
PM3 calculated electron affinity (EA(eV))	0.438
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.239
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	47.986
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)	159.791
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1