Compound ID	CDAMM02328
Common name	(-)-trans-Carveol
IUPAC name	2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
Molecular formula	C₁₀H₁₆O

Experimental data

Retention time	14.98
Adduct	[M+K]+
Actual mz	191.084
Theoretical mz	191.083
Error	3.36
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2822

Identifiers and class information

Inchi key	BAVONGHXFVOKBV-ZJUUUORDSA-N
Smiles	OC1C(=CCC(C(=C)C)C1)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0003450
KNApSAcK ID	C00000814
FooDB ID	FDB003817
DrugBank ID
ChEBI ID	CHEBI:15388
Pubchem Compound ID	7438
PlantCyc ID	CPD-260
UNPD ID	UNPD133087
Coconut ID	CNP0250789
LipidMAPS ID	LMPR0102090005
NANPDB ID	NANPDB_1598

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	152.236
Computed dipole moment(dipole)	2.01
Total solvent accessible surface area (SASA)	395.451
Hydrophobic component of SASA (FOSA)	288.162
Hydrophilic component of SASA (FISA)	41.968
Pie component of the SASA (PISA)	65.321
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	641.387
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1.7
Free energy of solvation of dipole (dip^2/V)	0.0063011
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0042989
Globularity descriptor (glob)	0.909534
Predicted polarizability in cubic angstroms (QPpolrz)	18.854
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.275
Predicted octanol/gas partition coefficient (QPlogPoct)	7.715
Predicted water/gas partition coefficient (QPlogPw)	4.099
Predicted octanol/water partition coefficient (QPlogPo/w)	2.328
Predicted aqueous solubility (QPlogS)	-2.375
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.686
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.307
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3961.99
Predicted brain/blood partition coefficient (QPlogBB)	0.105
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2190.9
Predicted skin permeability, log Kp (QPlogKp)	-1.871
PM3 calculated ionization potential (IP(ev))	9.49
PM3 calculated electron affinity (EA(eV))	-0.95
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.058
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)	21.19
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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