Compound ID	CDAMM01400
Common name	6-Acetyl-2,2-dimethyl-2H-1-benzopyran
IUPAC name	1-(2,2-dimethylchromen-6-yl)ethanone
Molecular formula	C₁₃H₁₄O₂

Experimental data

Retention time	8.3
Adduct	[M+H]+
Actual mz	203.109
Theoretical mz	203.106
Error	14.4
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2739

Identifiers and class information

Inchi key	ZAJTXVHECZCXLH-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=2OC(C=CC2C1)(C)C)C
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0030816
KNApSAcK ID	C00023229
FooDB ID	FDB002772
DrugBank ID
ChEBI ID
Pubchem Compound ID	177040
PlantCyc ID
UNPD ID	UNPD55155
Coconut ID	CNP0290380
LipidMAPS ID
NANPDB ID	NANPDB_6836

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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	202.252
Computed dipole moment(dipole)	3.294
Total solvent accessible surface area (SASA)	454.216
Hydrophobic component of SASA (FOSA)	235.146
Hydrophilic component of SASA (FISA)	51.098
Pie component of the SASA (PISA)	167.973
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	747.232
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.75
Free energy of solvation of dipole (dip^2/V)	0.0145171
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.876744
Predicted polarizability in cubic angstroms (QPpolrz)	24.712
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.671
Predicted octanol/gas partition coefficient (QPlogPoct)	9.173
Predicted water/gas partition coefficient (QPlogPw)	4.79
Predicted octanol/water partition coefficient (QPlogPo/w)	2.681
Predicted aqueous solubility (QPlogS)	-3.222
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.627
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.327
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3245.95
Predicted brain/blood partition coefficient (QPlogBB)	0.06
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1766.24
Predicted skin permeability, log Kp (QPlogKp)	-1.773
PM3 calculated ionization potential (IP(ev))	9.06
PM3 calculated electron affinity (EA(eV))	0.525
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	0.009
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)	35.784
Number of nitrogen and oxygen atoms (#NandO)	2
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P10276	RARA	Retinoic acid receptor alpha	T94085	SEA
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T94085	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10276	RARA
T94085	DI0251	Mature T-cell lymphoma	[ICD-11: 2A90]	P10276	RARA
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR