Compound ID	CDAMM00943
Common name	Dehydrochamecynenal
IUPAC name	7-ethynyl-4a-methyl-6,7,8,8a-tetrahydro-5H-naphthalene-1-carbaldehyde
Molecular formula	C₁₄H₁₆O

Experimental data

Retention time	16.27
Adduct	[M+H]+
Actual mz	201.129
Theoretical mz	201.127
Error	9.57
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2441

Identifiers and class information

Inchi key	DSIDJOBKSGHYTR-AFEJYNATNA-N
Smiles	O=CC1=CC=CC2(C)CCC(C#C)CC12
Superclass	Carbides
Class	Acetylides

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID
KNApSAcK ID	C00013216
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	101414348
PlantCyc ID
UNPD ID	UNPD41873
Coconut ID	CNP0244397
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)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	200.28
Computed dipole moment(dipole)	4.081
Total solvent accessible surface area (SASA)	448.985
Hydrophobic component of SASA (FOSA)	238.28
Hydrophilic component of SASA (FISA)	65.995
Pie component of the SASA (PISA)	144.71
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	754.566
Number of hydrogen bond donors (donorHB)	0.5
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0220736
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0031498
Globularity descriptor (glob)	0.892753
Predicted polarizability in cubic angstroms (QPpolrz)	24.142
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.914
Predicted octanol/gas partition coefficient (QPlogPoct)	9.444
Predicted water/gas partition coefficient (QPlogPw)	4.494
Predicted octanol/water partition coefficient (QPlogPo/w)	2.946
Predicted aqueous solubility (QPlogS)	-3.467
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.679
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.957
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2344.6
Predicted brain/blood partition coefficient (QPlogBB)	-0.109
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1242.66
Predicted skin permeability, log Kp (QPlogKp)	-2.034
PM3 calculated ionization potential (IP(ev))	9.478
PM3 calculated electron affinity (EA(eV))	0.721
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.233
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)	36.053
Number of nitrogen and oxygen atoms (#NandO)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names