Compound ID	CDAMM00853
Common name	Moracin E
IUPAC name	5-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylchromen-7-ol
Molecular formula	C₁₉H₁₆O₄

Experimental data

Retention time	0.45
Adduct	[M+K]+
Actual mz	347.071
Theoretical mz	347.068
Error	8.19
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.7397

Identifiers and class information

Inchi key	GDSYWTBPYYYLLE-UHFFFAOYSA-N
Smiles	OC=1C=CC=2C=C(OC2C1)C=3C=C(O)C=C4OC(C=CC43)(C)C
Superclass	Phenylpropanoids and polyketides
Class	2-arylbenzofuran flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0033313
KNApSAcK ID	C00036151
FooDB ID	FDB011337
DrugBank ID
ChEBI ID
Pubchem Compound ID	5319888
PlantCyc ID
UNPD ID	UNPD125920
Coconut ID	CNP0124971
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	308.333
Computed dipole moment(dipole)	1.514
Total solvent accessible surface area (SASA)	573.691
Hydrophobic component of SASA (FOSA)	153.467
Hydrophilic component of SASA (FISA)	109.03
Pie component of the SASA (PISA)	311.194
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	984.66
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	2.75
Free energy of solvation of dipole (dip^2/V)	0.0023282
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0067791
Globularity descriptor (glob)	0.834344
Predicted polarizability in cubic angstroms (QPpolrz)	34.94
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.727
Predicted octanol/gas partition coefficient (QPlogPoct)	15.901
Predicted water/gas partition coefficient (QPlogPw)	9.155
Predicted octanol/water partition coefficient (QPlogPo/w)	3.624
Predicted aqueous solubility (QPlogS)	-5.2
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.317
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.697
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	916.146
Predicted brain/blood partition coefficient (QPlogBB)	-0.601
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	450.027
Predicted skin permeability, log Kp (QPlogKp)	-2.241
PM3 calculated ionization potential (IP(ev))	8.446
PM3 calculated electron affinity (EA(eV))	0.828
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.58
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)	57.511
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
P42336	PIK3CA	PI3-kinase p110-alpha subunit	T80276	SwissTargetPrediction
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P21964	COMT	Catechol O-methyltransferase (by homology)	T76904	SwissTargetPrediction
P14061	HSD17B1	Estradiol 17-beta-dehydrogenase 1	T44011	SwissTargetPrediction
Q08499	PDE4D	Phosphodiesterase 4D	T02001	SEA
P25101	EDNRA	Endothelin receptor ET-A	T23499	SwissTargetPrediction
Q07912	TNK2	Tyrosine kinase non-receptor protein 2	T63220	SwissTargetPrediction
P48736	PIK3CG	PI3-kinase p110-gamma subunit	T95913	SwissTargetPrediction
P15056	BRAF	Serine/threonine-protein kinase B-raf	T99089	SwissTargetPrediction
P14679	TYR	Tyrosinase	T97035	SEA
P00374	DHFR	Dihydrofolate reductase	T17345	SwissTargetPrediction
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T80276	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P42336	PIK3CA
T80276	DI0151	Follicular lymphoma	[ICD-11: 2A80]	P42336	PIK3CA
T80276	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P42336	PIK3CA
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T76904	DI0331	Parkinsonism	[ICD-11: 8A00]	P21964	COMT
T02001	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	Q08499	PDE4D
T23499	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P25101	EDNRA
T23499	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P25101	EDNRA
T23499	DI0425	Urinary system clinical symptom	[ICD-11: MF8Y]	P25101	EDNRA
T95913	DI0151	Follicular lymphoma	[ICD-11: 2A80]	P48736	PIK3CG
T95913	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P48736	PIK3CG
T95913	DI0249	Mature B-cell leukaemia	[ICD-11: 2A82]	P48736	PIK3CG
T99089	DI0252	Melanoma	[ICD-11: 2C30]	P15056	BRAF
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T17345	DI0207	Indeterminate colitis	[ICD-11: DD72]	P00374	DHFR
T17345	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P00374	DHFR
T17345	DI0416	Tuberculosis	[ICD-11: 1B10-1B12]	P00374	DHFR
T17345	DI0427	Urinary tract infection	[ICD-11: GC08]	P00374	DHFR