Compound ID	CDAMM01586
Common name	Rosmadial
IUPAC name	7-hydroxy-2\',2\'-dimethyl-2-oxo-6-propan-2-ylspiro[1-benzofuran-3,6\'-cyclohexane]-1\',4-dicarbaldehyde
Molecular formula	C₂₀H₂₄O₅

Experimental data

Retention time	8.47
Adduct	[M+H]+
Actual mz	345.167
Theoretical mz	345.169
Error	5.44
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5948

Identifiers and class information

Inchi key	JBWRHBJFAVSAMJ-UHFFFAOYNA-N
Smiles	O=CC=1C=C(C(O)=C2OC(=O)C3(C12)CCCC(C)(C)C3C=O)C(C)C
Superclass	Organoheterocyclic compounds
Class	Benzofurans

Plant source

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

External sources

HMDB ID	HMDB0038219
KNApSAcK ID	C00031190
FooDB ID	FDB017461
DrugBank ID
ChEBI ID
Pubchem Compound ID	72996596
PlantCyc ID
UNPD ID	UNPD178120
Coconut ID	CNP0208634
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	344.407
Computed dipole moment(dipole)	3.386
Total solvent accessible surface area (SASA)	562.893
Hydrophobic component of SASA (FOSA)	364.834
Hydrophilic component of SASA (FISA)	179.937
Pie component of the SASA (PISA)	18.122
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1052.27
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.25
Free energy of solvation of dipole (dip^2/V)	0.0108967
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0128799
Globularity descriptor (glob)	0.888839
Predicted polarizability in cubic angstroms (QPpolrz)	33.562
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.753
Predicted octanol/gas partition coefficient (QPlogPoct)	16.52
Predicted water/gas partition coefficient (QPlogPw)	10.144
Predicted octanol/water partition coefficient (QPlogPo/w)	1.677
Predicted aqueous solubility (QPlogS)	-3.323
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.785
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.417
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	194.786
Predicted brain/blood partition coefficient (QPlogBB)	-1.196
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	84.42
Predicted skin permeability, log Kp (QPlogKp)	-4.388
PM3 calculated ionization potential (IP(ev))	9.361
PM3 calculated electron affinity (EA(eV))	0.895
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.063
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.741
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)	112.415
Number of nitrogen and oxygen atoms (#NandO)	5
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