Compound ID	CDAMM01196
Common name	Goniolactone F
IUPAC name	[2-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy-phenylmethyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
Molecular formula	C₃₀H₂₆O₉

Experimental data

Retention time	0.3
Adduct	[M+H]+
Actual mz	531.161
Theoretical mz	531.165
Error	8.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8851

Identifiers and class information

Inchi key	JVHLWFBWUANMQY-JCQZRNDVNA-N
Smiles	O=C(OC1C2OC(=O)CC2OC1C(OC=3C=C(O)C4=C(OC(C=5C=CC=CC5)CC4=O)C3)C=6C=CC=CC6)C
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00045979
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73805551
PlantCyc ID
UNPD ID	UNPD47239
Coconut ID	CNP0104286
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)	6
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	530.53
Computed dipole moment(dipole)	4.278
Total solvent accessible surface area (SASA)	764.14
Hydrophobic component of SASA (FOSA)	262.824
Hydrophilic component of SASA (FISA)	190.817
Pie component of the SASA (PISA)	310.5
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1496.62
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	9.95
Free energy of solvation of dipole (dip^2/V)	0.0122311
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.82807
Predicted polarizability in cubic angstroms (QPpolrz)	52.854
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.557
Predicted octanol/gas partition coefficient (QPlogPoct)	23.717
Predicted water/gas partition coefficient (QPlogPw)	13.445
Predicted octanol/water partition coefficient (QPlogPo/w)	3.256
Predicted aqueous solubility (QPlogS)	-4.511
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.069
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.795
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	153.598
Predicted brain/blood partition coefficient (QPlogBB)	-1.653
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	65.303
Predicted skin permeability, log Kp (QPlogKp)	-3.366
PM3 calculated ionization potential (IP(ev))	9.42
PM3 calculated electron affinity (EA(eV))	0.439
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.046
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.186
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)	147.442
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SEA
P20151	KLK2	Kallikrein 2	T01908	SEA
P32418	SLC8A1	Sodium/calcium exchanger 1	T07775	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1