Compound ID	CDAMM01471
Common name	Glabrone
IUPAC name	7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one
Molecular formula	C₂₀H₁₆O₅

Experimental data

Retention time	5.25
Adduct	[M+H]+
Actual mz	337.103
Theoretical mz	337.107
Error	11.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5372

Identifiers and class information

Inchi key	COLMVFWKLOZOOP-UHFFFAOYSA-N
Smiles	O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC=4OC(C=CC4C3O)(C)C
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

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

External sources

HMDB ID	HMDB0029533
KNApSAcK ID	C00009434
FooDB ID	FDB000674
DrugBank ID
ChEBI ID
Pubchem Compound ID	5317652
PlantCyc ID
UNPD ID	UNPD185642
Coconut ID	CNP0295951
LipidMAPS ID	LMPK12050074
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	336.343
Computed dipole moment(dipole)	3.753
Total solvent accessible surface area (SASA)	593.195
Hydrophobic component of SASA (FOSA)	153.176
Hydrophilic component of SASA (FISA)	126.262
Pie component of the SASA (PISA)	313.757
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1032.74
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4.75
Free energy of solvation of dipole (dip^2/V)	0.013638
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0113243
Globularity descriptor (glob)	0.832968
Predicted polarizability in cubic angstroms (QPpolrz)	36.246
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.335
Predicted octanol/gas partition coefficient (QPlogPoct)	17.656
Predicted water/gas partition coefficient (QPlogPw)	11.086
Predicted octanol/water partition coefficient (QPlogPo/w)	2.885
Predicted aqueous solubility (QPlogS)	-4.341
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.224
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.731
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	628.869
Predicted brain/blood partition coefficient (QPlogBB)	-0.831
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	299.652
Predicted skin permeability, log Kp (QPlogKp)	-2.453
PM3 calculated ionization potential (IP(ev))	8.77
PM3 calculated electron affinity (EA(eV))	0.706
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.34
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	93.928
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)	84.837
Number of nitrogen and oxygen atoms (#NandO)	5
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
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
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