Compound ID	CDAMM00788
Common name	Digoxin
IUPAC name	3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular formula	C₄₁H₆₄O₁₄

Experimental data

Retention time	15.57
Adduct	[M+H]+
Actual mz	781.439
Theoretical mz	781.437
Error	2.72
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2077

Identifiers and class information

Inchi key	LTMHDMANZUZIPE-PUGKRICDSA-N
Smiles	O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0001917
KNApSAcK ID	C00003618
FooDB ID	FDB022736
DrugBank ID	DB00390
ChEBI ID	CHEBI:4551
Pubchem Compound ID	3062
PlantCyc ID
UNPD ID	UNPD167175
Coconut ID	CNP0166169
LipidMAPS ID	LMST01120023
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	12
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	780.948
Computed dipole moment(dipole)	10.767
Total solvent accessible surface area (SASA)	1030.08
Hydrophobic component of SASA (FOSA)	740.807
Hydrophilic component of SASA (FISA)	260.642
Pie component of the SASA (PISA)	28.635
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2146.47
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	22.45
Free energy of solvation of dipole (dip^2/V)	0.0540054
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.053385
Globularity descriptor (glob)	0.781225
Predicted polarizability in cubic angstroms (QPpolrz)	72.316
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.24
Predicted octanol/gas partition coefficient (QPlogPoct)	46.347
Predicted water/gas partition coefficient (QPlogPw)	32.419
Predicted octanol/water partition coefficient (QPlogPo/w)	1.164
Predicted aqueous solubility (QPlogS)	-4.956
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.996
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.209
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	33.437
Predicted brain/blood partition coefficient (QPlogBB)	-3.007
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	12.567
Predicted skin permeability, log Kp (QPlogKp)	-5.07
PM3 calculated ionization potential (IP(ev))	10.509
PM3 calculated electron affinity (EA(eV))	0.874
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.459
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	22.166
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)	198.406
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P51449	RORC	Nuclear receptor ROR-gamma	T25307	SwissTargetPrediction and SEA
P40763	STAT3	Signal transducer and activator of transcription 3	T29130	SwissTargetPrediction
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SwissTargetPrediction and SEA
O15399	GRIN2D	Glutamate [NMDA] receptor subunit epsilon 4	T56588	SEA
Q14957	GRIN2C	Glutamate receptor ionotropic NMDA 2C	T72595	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25307	DI0042	Autoimmune disease	[ICD-11: 4A40-4A45]	P51449	RORC
T25307	DI0107	Crohn disease	[ICD-11: DD70]	P51449	RORC
T25307	DI0238	Lung cancer	[ICD-11: 2C25]	P51449	RORC
T25307	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P51449	RORC
T25307	DI0351	Psoriasis	[ICD-11: EA90]	P51449	RORC
T25307	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P51449	RORC
T29130	DI0351	Psoriasis	[ICD-11: EA90]	P40763	STAT3
T40800	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	P05023	ATP1A1
T40800	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P05023	ATP1A1
T40800	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P05023	ATP1A1
T40800	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P05023	ATP1A1
T40800	DI0186	Hyperhidrosis	[ICD-11: EE00]	P05023	ATP1A1
T40800	DI0243	Malaria	[ICD-11: 1F40-1F45]	P05023	ATP1A1
T40800	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P05023	ATP1A1
T56588	DI0296	Neurodegenerative disorder	[ICD-11: 8A20-8A23]	O15399	GRIN2D
T72595	DI0296	Neurodegenerative disorder	[ICD-11: 8A20-8A23]	Q14957	GRIN2C