Compound ID	CDAMM01499
Common name	Pyrocurzerenone
IUPAC name	1,5,8-trimethyl-6,7-dihydrobenzo[e][1]benzofuran
Molecular formula	C₁₅H₁₆O

Experimental data

Retention time	19
Adduct	[M+H]+
Actual mz	213.128
Theoretical mz	213.127
Error	3.4
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5108

Identifiers and class information

Inchi key	JSWOSPDHAFLJHZ-UHFFFAOYSA-N
Smiles	O1C=C(C=2C1=CC(=C3C2C=C(C)CC3)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID	HMDB0036454
KNApSAcK ID	C00020156
FooDB ID	FDB015343
DrugBank ID
ChEBI ID
Pubchem Compound ID	12314812
PlantCyc ID
UNPD ID	UNPD144996
Coconut ID	CNP0318249
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	212.291
Computed dipole moment(dipole)	1.959
Total solvent accessible surface area (SASA)	445.249
Hydrophobic component of SASA (FOSA)	317.062
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	128.188
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	760.348
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0.5
Free energy of solvation of dipole (dip^2/V)	0.0050457
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.904836
Predicted polarizability in cubic angstroms (QPpolrz)	25.499
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.366
Predicted octanol/gas partition coefficient (QPlogPoct)	7.893
Predicted water/gas partition coefficient (QPlogPw)	2.155
Predicted octanol/water partition coefficient (QPlogPo/w)	3.706
Predicted aqueous solubility (QPlogS)	-5.301
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.301
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.683
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.598
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-1.068
PM3 calculated ionization potential (IP(ev))	8.334
PM3 calculated electron affinity (EA(eV))	0.376
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.692
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)	8.96
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