Compound ID	CDAMM02605
Common name	Dolineone
IUPAC name	5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one
Molecular formula	C₁₉H₁₂O₆

Experimental data

Retention time	3.98
Adduct	[M+H]+
Actual mz	337.074
Theoretical mz	337.07
Error	11.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.9285

Identifiers and class information

Inchi key	RAJDDCCSNZAPCH-UHFFFAOYNA-N
Smiles	O=C1C2=CC=3C=COC3C=C2OC4COC5=CC=6OCOC6C=C5C14
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0034039
KNApSAcK ID	C00009568
FooDB ID	FDB012281
DrugBank ID
ChEBI ID
Pubchem Compound ID	5316959
PlantCyc ID
UNPD ID	UNPD122994
Coconut ID	CNP0176704
LipidMAPS ID	LMPK12060008
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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	336.3
Computed dipole moment(dipole)	2.935
Total solvent accessible surface area (SASA)	488.947
Hydrophobic component of SASA (FOSA)	163.062
Hydrophilic component of SASA (FISA)	35.794
Pie component of the SASA (PISA)	290.092
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	883.771
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0097441
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.910884
Predicted polarizability in cubic angstroms (QPpolrz)	31.985
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.991
Predicted octanol/gas partition coefficient (QPlogPoct)	13.416
Predicted water/gas partition coefficient (QPlogPw)	8.53
Predicted octanol/water partition coefficient (QPlogPo/w)	2.474
Predicted aqueous solubility (QPlogS)	-2.603
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.843
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.357
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4533.88
Predicted brain/blood partition coefficient (QPlogBB)	0.276
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2534.64
Predicted skin permeability, log Kp (QPlogKp)	-1.157
PM3 calculated ionization potential (IP(ev))	8.809
PM3 calculated electron affinity (EA(eV))	0.655
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.288
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)	69.12
Number of nitrogen and oxygen atoms (#NandO)	6
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names