Compound ID	CDAMM01490
Common name	Dihydromorelloflavone
IUPAC name	8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Molecular formula	C₃₀H₂₂O₁₁

Experimental data

Retention time	13.27
Adduct	[M+H]+
Actual mz	559.131
Theoretical mz	559.123
Error	14.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1797

Identifiers and class information

Inchi key	IMIXFUXOSFSXPC-UHFFFAOYNA-N
Smiles	O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C(O)=C3)C1)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

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

External sources

HMDB ID	HMDB0038392
KNApSAcK ID	C00006442
FooDB ID	FDB017743
DrugBank ID
ChEBI ID
Pubchem Compound ID	11467081
PlantCyc ID
UNPD ID	UNPD68975
Coconut ID	CNP0195315
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	558.497
Computed dipole moment(dipole)	5.798
Total solvent accessible surface area (SASA)	782.012
Hydrophobic component of SASA (FOSA)	55.064
Hydrophilic component of SASA (FISA)	385.093
Pie component of the SASA (PISA)	341.855
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1475.18
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	8.75
Free energy of solvation of dipole (dip^2/V)	0.0227881
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0250196
Globularity descriptor (glob)	0.801399
Predicted polarizability in cubic angstroms (QPpolrz)	51.653
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.202
Predicted octanol/gas partition coefficient (QPlogPoct)	30.911
Predicted water/gas partition coefficient (QPlogPw)	20.944
Predicted octanol/water partition coefficient (QPlogPo/w)	2.003
Predicted aqueous solubility (QPlogS)	-5.808
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.363
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.376
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.208
Predicted brain/blood partition coefficient (QPlogBB)	-3.856
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.666
Predicted skin permeability, log Kp (QPlogKp)	-6.74
PM3 calculated ionization potential (IP(ev))	8.98
PM3 calculated electron affinity (EA(eV))	0.417
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	0.424
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	5.958
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)	210.747
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
P06870	KLK1	Kallikrein 1	T40000	SwissTargetPrediction and SEA
P20151	KLK2	Kallikrein 2	T01908	SwissTargetPrediction and SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	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
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
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
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1