Compound ID	CDAMM00074
Common name	Zerumbone
IUPAC name	(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Molecular formula	C₁₅H₂₂O

Experimental data

Retention time	54.77
Adduct	[M+H]+
Actual mz	219.173
Theoretical mz	219.174
Error	4.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.1274

Identifiers and class information

Inchi key	GIHNTRQPEMKFKO-RTTFEGKLSA-N
Smiles	CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

Plumbago zeylanica Linn.

Baliospermum solanifolium (Burm.) Suresh

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

Phyllanthus urinaria L.

Curcuma longa L.

External sources

HMDB ID	HMDB0036667
KNApSAcK ID	C00012467
FooDB ID	FDB015595
DrugBank ID
ChEBI ID	CHEBI:63892
Pubchem Compound ID	5470187
PlantCyc ID	CPD-11421
UNPD ID	UNPD110914
Coconut ID	CNP0275748
LipidMAPS ID
NANPDB ID	NANPDB_1763

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	218.338
Computed dipole moment(dipole)	4.768
Total solvent accessible surface area (SASA)	462.985
Hydrophobic component of SASA (FOSA)	388.572
Hydrophilic component of SASA (FISA)	48.066
Pie component of the SASA (PISA)	26.348
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	824.621
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0275662
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.918545
Predicted polarizability in cubic angstroms (QPpolrz)	27.099
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.713
Predicted octanol/gas partition coefficient (QPlogPoct)	9.695
Predicted water/gas partition coefficient (QPlogPw)	3.31
Predicted octanol/water partition coefficient (QPlogPo/w)	3.399
Predicted aqueous solubility (QPlogS)	-3.944
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.523
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.976
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3468.11
Predicted brain/blood partition coefficient (QPlogBB)	0.184
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1897.26
Predicted skin permeability, log Kp (QPlogKp)	-2.313
PM3 calculated ionization potential (IP(ev))	9.76
PM3 calculated electron affinity (EA(eV))	0.133
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.477
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)	27.268
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P08151	GLI1	Zinc finger protein GLI1	T40890	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names