Compound ID	CDAMM01555
Common name	Epimedokoreanin A
IUPAC name	5-hydroxy-8-prop-1-en-2-yl-2-(3,4,8-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-8,9-dihydrofuro[2,3-h]chromen-4-one
Molecular formula	C₂₅H₂₄O₈

Experimental data

Retention time	8.31
Adduct	[M+H]+
Actual mz	453.154
Theoretical mz	453.154
Error	0.27
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.7758

Identifiers and class information

Inchi key	WBPWEEMLAPPDRR-UHFFFAOYNA-N
Smiles	O=C1C=C(OC=2C1=C(O)C=C3OC(C(=C)C)CC32)C=4C=C(O)C=5OC(C)(C)C(O)C(O)C5C4
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00013451
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	44258147
PlantCyc ID
UNPD ID	UNPD74103
Coconut ID	CNP0314997
LipidMAPS ID	LMPK12110723
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	452.46
Computed dipole moment(dipole)	6.766
Total solvent accessible surface area (SASA)	733.77
Hydrophobic component of SASA (FOSA)	327.962
Hydrophilic component of SASA (FISA)	222.167
Pie component of the SASA (PISA)	183.641
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1335.75
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7.9
Free energy of solvation of dipole (dip^2/V)	0.0342671
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0186478
Globularity descriptor (glob)	0.799383
Predicted polarizability in cubic angstroms (QPpolrz)	45.846
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.218
Predicted octanol/gas partition coefficient (QPlogPoct)	24.608
Predicted water/gas partition coefficient (QPlogPw)	15.318
Predicted octanol/water partition coefficient (QPlogPo/w)	2.767
Predicted aqueous solubility (QPlogS)	-5.831
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.196
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.654
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	77.463
Predicted brain/blood partition coefficient (QPlogBB)	-2.056
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	31.159
Predicted skin permeability, log Kp (QPlogKp)	-4.487
PM3 calculated ionization potential (IP(ev))	8.937
PM3 calculated electron affinity (EA(eV))	0.736
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.425
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	76.959
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)	132.75
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P13866	SLC5A1	Sodium/glucose cotransporter 1	T54771	SwissTargetPrediction
P07949	RET	Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	T60631	SwissTargetPrediction
P29275	ADORA2B	Adenosine A2b receptor	T86679	SwissTargetPrediction
P62993	GRB2	Growth factor receptor-bound protein 2	T30926	SwissTargetPrediction
P42345	MTOR	Serine/threonine-protein kinase mTOR	T75243	SwissTargetPrediction
O14965	AURKA	Serine/threonine-protein kinase Aurora-A	T87675	SwissTargetPrediction
P17948	FLT1	Vascular endothelial growth factor receptor 1	T63966	SwissTargetPrediction
P28482	MAPK1	MAP kinase ERK2	T58970	SwissTargetPrediction
P31639	SLC5A2	Sodium/glucose cotransporter 2	T30085	SwissTargetPrediction
Q99558	MAP3K14	Mitogen-activated protein kinase kinase kinase 14	T95736	SwissTargetPrediction
P20839	IMPDH1	Inosine-5'-monophosphate dehydrogenase 1	T40111	SwissTargetPrediction
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SwissTargetPrediction
P56373	P2RX3	P2X purinoceptor 3	T17140	SwissTargetPrediction
O00141	SGK1	Serine/threonine-protein kinase Sgk1	T64682	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T54771	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P13866	SLC5A1
T54771	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P13866	SLC5A1
T54771	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P13866	SLC5A1
T60631	DI0095	Colorectal cancer	[ICD-11: 2B91]	P07949	RET
T60631	DI0238	Lung cancer	[ICD-11: 2C25]	P07949	RET
T60631	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P07949	RET
T60631	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P07949	RET
T60631	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P07949	RET
T60631	DI0407	Thyroid cancer	[ICD-11: 2D10]	P07949	RET
T86679	DI0180	Herpes simplex infection	[ICD-11: 1F00]	P29275	ADORA2B
T86679	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P29275	ADORA2B
T30926	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P62993	GRB2
T30926	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P62993	GRB2
T30926	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P62993	GRB2
T30926	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	P62993	GRB2
T30926	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	P62993	GRB2
T75243	DI0036	Arteries/arterioles disorder	[ICD-11: BD52]	P42345	MTOR
T75243	DI0085	Chronic myelomonocytic leukaemia	[ICD-11: 2A40]	P42345	MTOR
T75243	DI0274	Multiple myeloma	[ICD-11: 2A83]	P42345	MTOR
T75243	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P42345	MTOR
T75243	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P42345	MTOR
T75243	DI0413	Transplant rejection	[ICD-11: NE84]	P42345	MTOR
T87675	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	O14965	AURKA
T87675	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	O14965	AURKA
T63966	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P17948	FLT1
T58970	DI0036	Arteries/arterioles disorder	[ICD-11: BD52]	P28482	MAPK1
T58970	DI0252	Melanoma	[ICD-11: 2C30]	P28482	MAPK1
T58970	DI0326	Pancreatic cancer	[ICD-11: 2C10]	P28482	MAPK1
T58970	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P28482	MAPK1
T30085	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P31639	SLC5A2
T30085	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P31639	SLC5A2
T30085	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P31639	SLC5A2
T40111	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P20839	IMPDH1
T40111	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	P20839	IMPDH1
T40111	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P20839	IMPDH1
T40111	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P20839	IMPDH1
T40111	DI0413	Transplant rejection	[ICD-11: NE84]	P20839	IMPDH1
T89360	DI0413	Transplant rejection	[ICD-11: NE84]	P12268	IMPDH2
T17140	DI0105	Cough	[ICD-11: MD12]	P56373	P2RX3
T64682	DI0346	Prostate cancer	[ICD-11: 2C82]	O00141	SGK1