Compound ID	CDAMM01074
Common name	Verbenalol
IUPAC name	methyl 1-hydroxy-7-methyl-5-oxo-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Molecular formula	C₁₁H₁₄O₅

Experimental data

Retention time	15.57
Adduct	[M+H]+
Actual mz	227.094
Theoretical mz	227.091
Error	10.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8962

Identifiers and class information

Inchi key	ICLHTGIHDLYEDX-PPZZJSARSA-N
Smiles	O=C(OC)C1=COC(O)C2C1C(=O)CC2C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID
FooDB ID	FDB007476
DrugBank ID
ChEBI ID
Pubchem Compound ID	12444744
PlantCyc ID
UNPD ID	UNPD95929
Coconut ID	CNP0188870
LipidMAPS ID
NANPDB ID

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)	2
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	226.229
Computed dipole moment(dipole)	5.715
Total solvent accessible surface area (SASA)	433.989
Hydrophobic component of SASA (FOSA)	264.308
Hydrophilic component of SASA (FISA)	131.914
Pie component of the SASA (PISA)	37.768
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	729.447
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.4
Free energy of solvation of dipole (dip^2/V)	0.0447737
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0170511
Globularity descriptor (glob)	0.902987
Predicted polarizability in cubic angstroms (QPpolrz)	22.115
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.563
Predicted octanol/gas partition coefficient (QPlogPoct)	12.862
Predicted water/gas partition coefficient (QPlogPw)	10.23
Predicted octanol/water partition coefficient (QPlogPo/w)	0.038
Predicted aqueous solubility (QPlogS)	-1.544
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.257
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.282
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	555.855
Predicted brain/blood partition coefficient (QPlogBB)	-0.636
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	262.231
Predicted skin permeability, log Kp (QPlogKp)	-3.626
PM3 calculated ionization potential (IP(ev))	9.814
PM3 calculated electron affinity (EA(eV))	-0.005
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.774
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	76.297
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)	92.426
Number of nitrogen and oxygen atoms (#NandO)	5
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