Compound ID	CDAMM00063
Common name	6-Methoxymellein
IUPAC name	(3R)-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
Molecular formula	C₁₁H₁₂O₄

Experimental data

Retention time	31.35
Adduct	[M+H]+
Actual mz	209.081
Theoretical mz	209.081
Error	1.57
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6184

Identifiers and class information

Inchi key	AIFNAMVERSBWPS-UHFFFAOYNA-N
Smiles	CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

Piper longum L.

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0038510
KNApSAcK ID	C00003004
FooDB ID	FDB007973
DrugBank ID
ChEBI ID	CHEBI:16252
Pubchem Compound ID	83412
PlantCyc ID	6-METHOXYMELLEIN
UNPD ID	UNPD111264
Coconut ID	CNP0363215
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	208.213
Computed dipole moment(dipole)	6.587
Total solvent accessible surface area (SASA)	417.961
Hydrophobic component of SASA (FOSA)	238.587
Hydrophilic component of SASA (FISA)	98.879
Pie component of the SASA (PISA)	80.495
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	684.49
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0633928
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.898685
Predicted polarizability in cubic angstroms (QPpolrz)	20.724
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.91
Predicted octanol/gas partition coefficient (QPlogPoct)	8.958
Predicted water/gas partition coefficient (QPlogPw)	4.951
Predicted octanol/water partition coefficient (QPlogPo/w)	1.466
Predicted aqueous solubility (QPlogS)	-1.979
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.341
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.555
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1143.5
Predicted brain/blood partition coefficient (QPlogBB)	-0.373
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	571.866
Predicted skin permeability, log Kp (QPlogKp)	-2.866
PM3 calculated ionization potential (IP(ev))	9.381
PM3 calculated electron affinity (EA(eV))	0.475
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.416
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.267
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)	66.594
Number of nitrogen and oxygen atoms (#NandO)	4
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