Compound ID	CDAMM01277
Common name	Dihydropalutropone
IUPAC name	4-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-6-one
Molecular formula	C₁₂H₁₄O

Experimental data

Retention time	15.96
Adduct	[M+H]+
Actual mz	175.112
Theoretical mz	175.111
Error	2.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9954

Identifiers and class information

Inchi key	PTSMDILTYWXXSJ-UHFFFAOYNA-N
Smiles	O=C1C=CC=C2C(=C1)C(C)CCC2
Superclass	Hydrocarbon derivatives
Class	Tropones

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00021948
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	101411219
PlantCyc ID
UNPD ID	UNPD152912
Coconut ID	CNP0279686
LipidMAPS ID
NANPDB ID

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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	174.242
Computed dipole moment(dipole)	5.965
Total solvent accessible surface area (SASA)	385.137
Hydrophobic component of SASA (FOSA)	276.761
Hydrophilic component of SASA (FISA)	59.3
Pie component of the SASA (PISA)	49.076
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	650.181
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0547181
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.942408
Predicted polarizability in cubic angstroms (QPpolrz)	20.335
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.454
Predicted octanol/gas partition coefficient (QPlogPoct)	7.802
Predicted water/gas partition coefficient (QPlogPw)	3.353
Predicted octanol/water partition coefficient (QPlogPo/w)	2.21
Predicted aqueous solubility (QPlogS)	-2.471
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.946
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.698
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2713.65
Predicted brain/blood partition coefficient (QPlogBB)	0.118
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1455.36
Predicted skin permeability, log Kp (QPlogKp)	-2.44
PM3 calculated ionization potential (IP(ev))	9.236
PM3 calculated electron affinity (EA(eV))	0.771
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.03
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)	29.543
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
Q16875	PFKFB3	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3	T23787	SEA
Q9UGI6	KCNN3	Small conductance calcium-activated potassium channel protein 3	T04388	SEA
Q9H2K8	TAOK3	Serine/threonine-protein kinase TAO3	T63682	SEA
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T23787	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16875	PFKFB3
T04388	DI0285	Myelopathy	[ICD-11: 8B42]	Q9UGI6	KCNN3
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1