Compound ID	CDAMM01004
Common name	Trilobacin
IUPAC name	4-[2,13-dihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Molecular formula	C₃₇H₆₆O₇

Experimental data

Retention time	16.16
Adduct	[M+Na]+
Actual mz	645.478
Theoretical mz	645.47
Error	12.06
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8335

Identifiers and class information

Inchi key	MBABCNBNDNGODA-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CC(O)CCCCCCCCCCC(O)C2OC(CC2)C3OC(CC3)C(O)CCCCCCCCCC)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	HMDB0031369
KNApSAcK ID	C00001301
FooDB ID	FDB003436
DrugBank ID
ChEBI ID	CHEBI:2874
Pubchem Compound ID	130056
PlantCyc ID
UNPD ID	UNPD120257
Coconut ID	CNP0338622
LipidMAPS ID	LMPK03000010
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	27
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	622.924
Computed dipole moment(dipole)	9.676
Total solvent accessible surface area (SASA)	1044.55
Hydrophobic component of SASA (FOSA)	871.544
Hydrophilic component of SASA (FISA)	140.882
Pie component of the SASA (PISA)	32.128
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2117.18
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	11.5
Free energy of solvation of dipole (dip^2/V)	0.0442209
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.019069
Globularity descriptor (glob)	0.763376
Predicted polarizability in cubic angstroms (QPpolrz)	61.545
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.748
Predicted octanol/gas partition coefficient (QPlogPoct)	30.942
Predicted water/gas partition coefficient (QPlogPw)	13.175
Predicted octanol/water partition coefficient (QPlogPo/w)	6.516
Predicted aqueous solubility (QPlogS)	-6.296
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.45
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.514
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	456.998
Predicted brain/blood partition coefficient (QPlogBB)	-2.675
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	212.206
Predicted skin permeability, log Kp (QPlogKp)	-1.411
PM3 calculated ionization potential (IP(ev))	10.119
PM3 calculated electron affinity (EA(eV))	0.681
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.814
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	86.788
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)	111.265
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names