Compound ID	CDAMM02823
Common name	Cyclocalopin F
IUPAC name	14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione
Molecular formula	C₁₅H₁₈O₆

Experimental data

Retention time	19.54
Adduct	[2M+Na]+
Actual mz	611.21
Theoretical mz	611.209
Error	0.95
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1156

Identifiers and class information

Inchi key	UGWYLYUJRHPKJY-UHFFFAOYNA-N
Smiles	O=C1OCC(C)C2C1OC3(OC4C(=C)C(=O)C(O)C23C4)C
Superclass	Organoheterocyclic compounds
Class	Furopyrans

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0039825
KNApSAcK ID
FooDB ID	FDB019478
DrugBank ID
ChEBI ID
Pubchem Compound ID	85295949
PlantCyc ID
UNPD ID	UNPD21641
Coconut ID	CNP0211112
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	294.304
Computed dipole moment(dipole)	6.745
Total solvent accessible surface area (SASA)	448.803
Hydrophobic component of SASA (FOSA)	286.062
Hydrophilic component of SASA (FISA)	131.331
Pie component of the SASA (PISA)	31.41
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	827.142
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.2
Free energy of solvation of dipole (dip^2/V)	0.0550083
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0182708
Globularity descriptor (glob)	0.949503
Predicted polarizability in cubic angstroms (QPpolrz)	25.964
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.824
Predicted octanol/gas partition coefficient (QPlogPoct)	14.906
Predicted water/gas partition coefficient (QPlogPw)	11.006
Predicted octanol/water partition coefficient (QPlogPo/w)	0.336
Predicted aqueous solubility (QPlogS)	-1.528
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.313
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.499
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	562.97
Predicted brain/blood partition coefficient (QPlogBB)	-0.528
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	265.861
Predicted skin permeability, log Kp (QPlogKp)	-3.637
PM3 calculated ionization potential (IP(ev))	10.864
PM3 calculated electron affinity (EA(eV))	0.756
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.651
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.144
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)	100.374
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