Compound ID	CDAMM00381
Common name	Corylin
IUPAC name	3-(2,2-dimethylchromen-6-yl)-7-hydroxychromen-4-one
Molecular formula	C₂₀H₁₆O₄

Experimental data

Retention time	7.209
Adduct	[M+H]+
Actual mz	321.115
Theoretical mz	321.112
Error	8.61
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.12

Identifiers and class information

Inchi key	PWAACAMQKVIVPZ-UHFFFAOYSA-N
Smiles	O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC=4OC(C=CC4C3)(C)C
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Phyllanthus urinaria L.

External sources

HMDB ID
KNApSAcK ID	C00009430
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	5316097
PlantCyc ID
UNPD ID	UNPD124030
Coconut ID
LipidMAPS ID	LMPK12050033
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)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	320.344
Computed dipole moment(dipole)	2.687
Total solvent accessible surface area (SASA)	587.954
Hydrophobic component of SASA (FOSA)	153.09
Hydrophilic component of SASA (FISA)	95.141
Pie component of the SASA (PISA)	339.723
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1017.34
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0070948
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0068033
Globularity descriptor (glob)	0.832017
Predicted polarizability in cubic angstroms (QPpolrz)	36.52
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.919
Predicted octanol/gas partition coefficient (QPlogPoct)	15.717
Predicted water/gas partition coefficient (QPlogPw)	9.056
Predicted octanol/water partition coefficient (QPlogPo/w)	3.719
Predicted aqueous solubility (QPlogS)	-5.217
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.255
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.87
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1240.74
Predicted brain/blood partition coefficient (QPlogBB)	-0.473
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	624.607
Predicted skin permeability, log Kp (QPlogKp)	-1.884
PM3 calculated ionization potential (IP(ev))	8.762
PM3 calculated electron affinity (EA(eV))	0.55
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.527
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)	65.111
Number of nitrogen and oxygen atoms (#NandO)	4
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
O43570	CA12	Carbonic anhydrase XII	T16987	SwissTargetPrediction
P43166	CA7	Carbonic anhydrase VII	T37541	SwissTargetPrediction
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction
O95718	ESRRB	Estrogen-related receptor beta	T42025	SEA
P16050	ALOX15	Arachidonate 15-lipoxygenase	T16042	SEA
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SEA
Q08499	PDE4D	Phosphodiesterase 4D	T02001	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SwissTargetPrediction and SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SwissTargetPrediction and SEA
P14679	TYR	Tyrosinase	T97035	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T80896	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q92731	ESR2
T80896	DI0108	Cushing syndrome	[ICD-11: 5A70]	Q92731	ESR2
T80896	DI0254	Menopausal disorder	[ICD-11: GA30]	Q92731	ESR2
T80896	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q92731	ESR2
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T02001	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	Q08499	PDE4D
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T40954	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	P47989	XDH
T40954	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P47989	XDH
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1