Compound ID	CDAMM00033
Common name	(R)-p-Menth-4(8)-en-3-one
IUPAC name	(5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one
Molecular formula	C₁₀H₁₆O

Experimental data

Retention time	26.9
Adduct	[M+H]+
Actual mz	153.128
Theoretical mz	153.127
Error	5.94
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8289

Identifiers and class information

Inchi key	NZGWDASTMWDZIW-UHFFFAOYNA-N
Smiles	CC1CCC(=C(C)C)C(=O)C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0035604
KNApSAcK ID	C00000827
FooDB ID	FDB014298
DrugBank ID
ChEBI ID	CHEBI:35596
Pubchem Compound ID	442495
PlantCyc ID	CPD-4942
UNPD ID	UNPD194488
Coconut ID	CNP0270635
LipidMAPS ID	LMPR0102090025
NANPDB ID	NANPDB_1432

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	1
Molecular weight (mol_MW)	152.236
Computed dipole moment(dipole)	3.939
Total solvent accessible surface area (SASA)	398.691
Hydrophobic component of SASA (FOSA)	354.848
Hydrophilic component of SASA (FISA)	38.17
Pie component of the SASA (PISA)	5.673
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	646.78
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0239876
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.907193
Predicted polarizability in cubic angstroms (QPpolrz)	19.142
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.636
Predicted octanol/gas partition coefficient (QPlogPoct)	6.68
Predicted water/gas partition coefficient (QPlogPw)	2.726
Predicted octanol/water partition coefficient (QPlogPo/w)	2.226
Predicted aqueous solubility (QPlogS)	-2.244
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.479
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.061
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4304.65
Predicted brain/blood partition coefficient (QPlogBB)	0.194
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2396.42
Predicted skin permeability, log Kp (QPlogKp)	-2.107
PM3 calculated ionization potential (IP(ev))	9.693
PM3 calculated electron affinity (EA(eV))	-0.153
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.082
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)	25.532
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names