Compound ID	CDAMM01153
Common name	3,14-Dihydroxy-11,13-dihydrocostunolide
IUPAC name	9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
Molecular formula	C₁₅H₂₂O₄

Experimental data

Retention time	0.31
Adduct	[2M+K]+
Actual mz	571.274
Theoretical mz	571.267
Error	11.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5048

Identifiers and class information

Inchi key	KUERQAIAYCRGOB-WHIYXEERNA-N
Smiles	O=C1OC2C=C(C)C(O)CC=C(CO)CCC2C1C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0035647
KNApSAcK ID	C00011817
FooDB ID	FDB014358
DrugBank ID
ChEBI ID
Pubchem Compound ID	71434473
PlantCyc ID
UNPD ID	UNPD155416
Coconut ID	CNP0286156
LipidMAPS ID
NANPDB ID	NANPDB_5956

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	266.336
Computed dipole moment(dipole)	5.206
Total solvent accessible surface area (SASA)	481.796
Hydrophobic component of SASA (FOSA)	317.253
Hydrophilic component of SASA (FISA)	146.495
Pie component of the SASA (PISA)	18.047
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	866.008
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.4
Free energy of solvation of dipole (dip^2/V)	0.0312941
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0187859
Globularity descriptor (glob)	0.911976
Predicted polarizability in cubic angstroms (QPpolrz)	26.75
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.149
Predicted octanol/gas partition coefficient (QPlogPoct)	15.278
Predicted water/gas partition coefficient (QPlogPw)	10.569
Predicted octanol/water partition coefficient (QPlogPo/w)	1.069
Predicted aqueous solubility (QPlogS)	-2.582
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.028
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.042
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	404.286
Predicted brain/blood partition coefficient (QPlogBB)	-0.792
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	185.878
Predicted skin permeability, log Kp (QPlogKp)	-3.868
PM3 calculated ionization potential (IP(ev))	9.661
PM3 calculated electron affinity (EA(eV))	-0.331
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.262
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.859
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)	82.353
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names