Compound ID	CDAMM02533
Common name	Digitalin
IUPAC name	3-[14,16-dihydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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	C₃₆H₅₆O₁₄

Experimental data

Retention time	10.34
Adduct	[M+H]+
Actual mz	713.381
Theoretical mz	713.374
Error	10.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4067

Identifiers and class information

Inchi key	CKNOLMVLQUPVMU-HUCHKWPBNA-N
Smiles	O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)CCC5(C)C4CCC23C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00003616
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:28143
Pubchem Compound ID	120792
PlantCyc ID
UNPD ID	UNPD124273
Coconut ID	CNP0146019
LipidMAPS ID	LMST01120015
NANPDB ID	NANPDB_540

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	712.83
Computed dipole moment(dipole)	7.55
Total solvent accessible surface area (SASA)	967.821
Hydrophobic component of SASA (FOSA)	636.255
Hydrophilic component of SASA (FISA)	306.857
Pie component of the SASA (PISA)	24.71
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1965.51
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	22.45
Free energy of solvation of dipole (dip^2/V)	0.0289977
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.061372
Globularity descriptor (glob)	0.784068
Predicted polarizability in cubic angstroms (QPpolrz)	64.394
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.241
Predicted octanol/gas partition coefficient (QPlogPoct)	44.792
Predicted water/gas partition coefficient (QPlogPw)	33.801
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.287
Predicted aqueous solubility (QPlogS)	-4.01
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.624
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.144
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	12.189
Predicted brain/blood partition coefficient (QPlogBB)	-3.548
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.222
Predicted skin permeability, log Kp (QPlogKp)	-5.84
PM3 calculated ionization potential (IP(ev))	10.557
PM3 calculated electron affinity (EA(eV))	0.54
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.865
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	5.828
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)	217.949
Number of nitrogen and oxygen atoms (#NandO)	14
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
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP