Compound ID	CDAMM02245
Common name	Tiegusanin I
IUPAC name	(3,4,5,19-tetramethoxy-9,10-dimethyl-11-propanoyloxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate
Molecular formula	C₃₁H₃₈O₁₀

Experimental data

Retention time	15.19
Adduct	[M+H]+
Actual mz	571.254
Theoretical mz	571.253
Error	0.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9578

Identifiers and class information

Inchi key	BTKZCBGTFRTOHM-XNTDXEJSNA-N
Smiles	O=C(OC1C=2C=C(OC)C(OC)=C(OC)C2C3=C(OC)C=4OCOC4C=C3C(OC(=O)CC)C(C)C1C)C(=CC)C
Superclass	Phenylpropanoids and polyketides
Class	Tannins

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00047593
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74941719
PlantCyc ID
UNPD ID	UNPD187663
Coconut ID	CNP0188875
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	8
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	570.635
Computed dipole moment(dipole)	5.791
Total solvent accessible surface area (SASA)	844.45
Hydrophobic component of SASA (FOSA)	766.918
Hydrophilic component of SASA (FISA)	42.829
Pie component of the SASA (PISA)	34.703
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1680.97
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	8.5
Free energy of solvation of dipole (dip^2/V)	0.0199517
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.80965
Predicted polarizability in cubic angstroms (QPpolrz)	56.313
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.239
Predicted octanol/gas partition coefficient (QPlogPoct)	23.002
Predicted water/gas partition coefficient (QPlogPw)	8.887
Predicted octanol/water partition coefficient (QPlogPo/w)	5.866
Predicted aqueous solubility (QPlogS)	-6.467
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.824
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.778
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3888.22
Predicted brain/blood partition coefficient (QPlogBB)	-0.354
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2146.85
Predicted skin permeability, log Kp (QPlogKp)	-1.419
PM3 calculated ionization potential (IP(ev))	8.654
PM3 calculated electron affinity (EA(eV))	0.039
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.884
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	107.08
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P25101	EDNRA	Endothelin receptor ET-A	T23499	SEA
P24530	EDNRB	Endothelin receptor ET-B	T92828	SEA
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA
O75751	EMTH	Organic cation transporter 3	T55948	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T92828	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P24530	EDNRB
T92828	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P24530	EDNRB