Compound ID	CDAMM02031
Common name	Epimedin K
IUPAC name	[5-acetyloxy-6-[5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate
Molecular formula	C₄₅H₅₆O₂₃

Experimental data

Retention time	17.85
Adduct	[M+H]+
Actual mz	965.329
Theoretical mz	965.328
Error	0.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0835

Identifiers and class information

Inchi key	AHIXHBMUHIBLGS-KQYAEQGENA-N
Smiles	O=C(OCC1OC(OC2C(O)C(OC=3C(=O)C4=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C(=C4OC3C=6C=CC(OC)=CC6)CC=C(C)C)OC(C)C2OC(=O)C)C(OC(=O)C)C(O)C1O)C
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00014004
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74978147
PlantCyc ID
UNPD ID	UNPD183332
Coconut ID	CNP0148303
LipidMAPS ID	LMPK12112028
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
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)	22
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	964.924
Computed dipole moment(dipole)	2.003
Total solvent accessible surface area (SASA)	1187.79
Hydrophobic component of SASA (FOSA)	711.992
Hydrophilic component of SASA (FISA)	372.865
Pie component of the SASA (PISA)	102.93
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2558.93
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	29.2
Free energy of solvation of dipole (dip^2/V)	0.0015683
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0650419
Globularity descriptor (glob)	0.761725
Predicted polarizability in cubic angstroms (QPpolrz)	83.111
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.397
Predicted octanol/gas partition coefficient (QPlogPoct)	54.955
Predicted water/gas partition coefficient (QPlogPw)	39.975
Predicted octanol/water partition coefficient (QPlogPo/w)	0.095
Predicted aqueous solubility (QPlogS)	-3.545
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.609
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.878
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.884
Predicted brain/blood partition coefficient (QPlogBB)	-5.047
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.889
Predicted skin permeability, log Kp (QPlogKp)	-5.917
PM3 calculated ionization potential (IP(ev))	8.793
PM3 calculated electron affinity (EA(eV))	0.64
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.171
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	351.625
Number of nitrogen and oxygen atoms (#NandO)	23
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
O76074	PDE5A	Phosphodiesterase 5A	T07663	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	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
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
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T07663	DI0190	Hypertension	[ICD-11: BA00-BA04]	O76074	PDE5A
T07663	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	O76074	PDE5A
T07663	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	O76074	PDE5A
T07663	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	O76074	PDE5A
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1