Compound ID	CDAMM02656
Common name	Leptin H
IUPAC name	1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone
Molecular formula	C₁₈H₂₆O₇

Experimental data

Retention time	6.57
Adduct	[M+H]+
Actual mz	355.172
Theoretical mz	355.175
Error	9.51
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1293

Identifiers and class information

Inchi key	AMERCRIYENEJRO-UHFFFAOYNA-N
Smiles	O=C(C1=C(OC)C(OC)=C2OC(C)(C)C(O)C(OCC)C2=C1OC)C
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00049202
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	15383043
PlantCyc ID
UNPD ID	UNPD174580
Coconut ID	CNP0347997
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	354.399
Computed dipole moment(dipole)	6.163
Total solvent accessible surface area (SASA)	596.749
Hydrophobic component of SASA (FOSA)	519.011
Hydrophilic component of SASA (FISA)	65.554
Pie component of the SASA (PISA)	12.183
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1114.07
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.4
Free energy of solvation of dipole (dip^2/V)	0.0340905
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0140763
Globularity descriptor (glob)	0.870925
Predicted polarizability in cubic angstroms (QPpolrz)	34.053
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.406
Predicted octanol/gas partition coefficient (QPlogPoct)	16.918
Predicted water/gas partition coefficient (QPlogPw)	9.878
Predicted octanol/water partition coefficient (QPlogPo/w)	2.358
Predicted aqueous solubility (QPlogS)	-2.993
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.484
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.679
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2367.27
Predicted brain/blood partition coefficient (QPlogBB)	-0.435
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1255.65
Predicted skin permeability, log Kp (QPlogKp)	-2.013
PM3 calculated ionization potential (IP(ev))	9.519
PM3 calculated electron affinity (EA(eV))	0.609
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.266
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)	76.988
Number of nitrogen and oxygen atoms (#NandO)	7
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