Compound ID	CDAMM01504
Common name	Chrycolide
IUPAC name	7-hydroxy-3-thiophen-2-yl-3H-2-benzofuran-1-one
Molecular formula	C₁₂H₈O₃S

Experimental data

Retention time	3.01
Adduct	[M+H]+
Actual mz	233.023
Theoretical mz	233.026
Error	14.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1893

Identifiers and class information

Inchi key	CLGIBOHWUJNNKL-UHFFFAOYNA-N
Smiles	O=C1OC(C=2SC=CC2)C=3C=CC=C(O)C13
Superclass	Organoheterocyclic compounds
Class	Benzofurans

Plant source

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

External sources

HMDB ID	HMDB0035145
KNApSAcK ID
FooDB ID	FDB013781
DrugBank ID
ChEBI ID
Pubchem Compound ID	13259263
PlantCyc ID
UNPD ID	UNPD147348
Coconut ID	CNP0215310
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	232.253
Computed dipole moment(dipole)	7.903
Total solvent accessible surface area (SASA)	424.399
Hydrophobic component of SASA (FOSA)	20.506
Hydrophilic component of SASA (FISA)	109.884
Pie component of the SASA (PISA)	247.927
Weakly polar component of the SASA (WPSA)	46.082
Total solvent accesible volume (volume)	702.601
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.75
Free energy of solvation of dipole (dip^2/V)	0.0888914
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.900595
Predicted polarizability in cubic angstroms (QPpolrz)	23.69
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.695
Predicted octanol/gas partition coefficient (QPlogPoct)	10.537
Predicted water/gas partition coefficient (QPlogPw)	5.679
Predicted octanol/water partition coefficient (QPlogPo/w)	2.245
Predicted aqueous solubility (QPlogS)	-2.858
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.504
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.323
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	899.235
Predicted brain/blood partition coefficient (QPlogBB)	-0.287
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	788.737
Predicted skin permeability, log Kp (QPlogKp)	-2.575
PM3 calculated ionization potential (IP(ev))	9.69
PM3 calculated electron affinity (EA(eV))	0.745
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.12
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	92.961
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)	62.968
Number of nitrogen and oxygen atoms (#NandO)	3
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
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	SEA
Q9NXA8	SIRT5	NAD-dependent deacetylase sirtuin-5	T91940	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names