Compound ID	CDAMM01068
Common name	3,4,-Dihydro-6-hydroxy-4,7-dimethyl-2H-1-benzopyran-2-one
IUPAC name	6-hydroxy-4,7-dimethyl-3,4-dihydrochromen-2-one
Molecular formula	C₁₁H₁₂O₃

Experimental data

Retention time	19.23
Adduct	[M+H]+
Actual mz	193.085
Theoretical mz	193.086
Error	4.02
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9913

Identifiers and class information

Inchi key	GFKKBNXSTILZPT-MDOHGIEYNA-N
Smiles	O=C1OC2=CC(=C(O)C=C2C(C)C1)C
Superclass	Phenylpropanoids and polyketides
Class	3,4-dihydrocoumarins

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00020088
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	11745468
PlantCyc ID
UNPD ID
Coconut ID	CNP0424404
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	192.214
Computed dipole moment(dipole)	5.964
Total solvent accessible surface area (SASA)	408.684
Hydrophobic component of SASA (FOSA)	219.855
Hydrophilic component of SASA (FISA)	107.87
Pie component of the SASA (PISA)	80.959
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	666.257
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.25
Free energy of solvation of dipole (dip^2/V)	0.0533804
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0079524
Globularity descriptor (glob)	0.90269
Predicted polarizability in cubic angstroms (QPpolrz)	20.641
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.049
Predicted octanol/gas partition coefficient (QPlogPoct)	10.197
Predicted water/gas partition coefficient (QPlogPw)	6.432
Predicted octanol/water partition coefficient (QPlogPo/w)	1.46
Predicted aqueous solubility (QPlogS)	-2.491
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.326
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.493
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	939.666
Predicted brain/blood partition coefficient (QPlogBB)	-0.379
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	462.528
Predicted skin permeability, log Kp (QPlogKp)	-3.126
PM3 calculated ionization potential (IP(ev))	9.053
PM3 calculated electron affinity (EA(eV))	0.18
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.2
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.706
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)	59.9
Number of nitrogen and oxygen atoms (#NandO)	3
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