Compound ID	CDAMM01429
Common name	Costunolide
IUPAC name	6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Molecular formula	C₁₅H₂₀O₂

Experimental data

Retention time	19.01
Adduct	[M+H]+
Actual mz	233.153
Theoretical mz	233.153
Error	1.18
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.3149

Identifiers and class information

Inchi key	HRYLQFBHBWLLLL-GYIATTAWNA-N
Smiles	O=C1OC2C=C(C)CCC=C(C)CCC2C1=C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID	HMDB0036688
KNApSAcK ID	C00003240
FooDB ID	FDB015618
DrugBank ID
ChEBI ID	CHEBI:3900
Pubchem Compound ID	556919
PlantCyc ID	CPD-9410
UNPD ID	UNPD125931
Coconut ID	CNP0160574
LipidMAPS ID
NANPDB ID	NANPDB_2902

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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	232.322
Computed dipole moment(dipole)	6.382
Total solvent accessible surface area (SASA)	470.175
Hydrophobic component of SASA (FOSA)	355.283
Hydrophilic component of SASA (FISA)	62.166
Pie component of the SASA (PISA)	52.726
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	824.915
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0493714
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.904715
Predicted polarizability in cubic angstroms (QPpolrz)	26.721
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.903
Predicted octanol/gas partition coefficient (QPlogPoct)	10.446
Predicted water/gas partition coefficient (QPlogPw)	4.367
Predicted octanol/water partition coefficient (QPlogPo/w)	2.847
Predicted aqueous solubility (QPlogS)	-3.393
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.526
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.325
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2549.05
Predicted brain/blood partition coefficient (QPlogBB)	-0.003
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1360.18
Predicted skin permeability, log Kp (QPlogKp)	-2.383
PM3 calculated ionization potential (IP(ev))	9.668
PM3 calculated electron affinity (EA(eV))	0.25
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.168
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	40.377
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
Q99814	EPAS1	Endothelial PAS domain-containing protein 1	T21123	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T21123	DI0019	Adrenomedullary hyperfunction	[ICD-11: 5A75]	Q99814	EPAS1