Compound ID	CDAMM02248
Common name	Stephanotic acid
IUPAC name	12-butan-2-yl-8,11,14-trioxo-15-[(5-oxopyrrolidine-2-carbonyl)amino]-9,16-di(propan-2-yl)-2,7,10,13-tetrazatricyclo[15.3.1.04,20]henicosa-1(20),3,17(21),18-tetraene-6-carboxylic acid
Molecular formula	C₃₃H₄₆N₆O₇

Experimental data

Retention time	12.73
Adduct	[M+H]+
Actual mz	639.35
Theoretical mz	639.35
Error	1.06
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3759

Identifiers and class information

Inchi key	UZOLEYGIZGZREX-NISZBAHGNA-N
Smiles	O=C(O)C1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2NC(=O)CC2)C(C=3C=CC4=C(C3)NC=C4C1)C(C)C)C(C)CC)C(C)C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00047098
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	75051755
PlantCyc ID
UNPD ID	UNPD129687
Coconut ID	CNP0211283
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	5
Number of rotatable bonds (#rotor)	17
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	638.762
Computed dipole moment(dipole)	13.109
Total solvent accessible surface area (SASA)	811.344
Hydrophobic component of SASA (FOSA)	471.816
Hydrophilic component of SASA (FISA)	263.459
Pie component of the SASA (PISA)	76.069
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1746.93
Number of hydrogen bond donors (donorHB)	3.25
Number of hydrogen bond acceptors (accptHB)	10.75
Free energy of solvation of dipole (dip^2/V)	0.0983769
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0238861
Globularity descriptor (glob)	0.86459
Predicted polarizability in cubic angstroms (QPpolrz)	53.569
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.087
Predicted octanol/gas partition coefficient (QPlogPoct)	30.224
Predicted water/gas partition coefficient (QPlogPw)	23.822
Predicted octanol/water partition coefficient (QPlogPo/w)	1.195
Predicted aqueous solubility (QPlogS)	-0.592
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.167
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	4.594
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.034
Predicted brain/blood partition coefficient (QPlogBB)	-2.811
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.39
Predicted skin permeability, log Kp (QPlogKp)	-4.475
PM3 calculated ionization potential (IP(ev))	8.941
PM3 calculated electron affinity (EA(eV))	0.722
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-1.242
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)	111.381
Van der Waals surface area (PSA)	219.687
Number of nitrogen and oxygen atoms (#NandO)	13
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
P12821	ACE	Angiotensin-converting enzyme	T98311	SwissTargetPrediction
P35270	SPR	Substance-P receptor	T47094	SwissTargetPrediction
P25101	EDNRA	Endothelin receptor ET-A	T23499	SwissTargetPrediction
P32239	CCKBR	Cholecystokinin B receptor (by homology)	T05849	SwissTargetPrediction
P30989	NTSR1	Neurotensin receptor 1	T02728	SwissTargetPrediction
P24530	EDNRB	Endothelin receptor ET-B	T92828	SwissTargetPrediction
Q96DB2	HDAC11	Histone deacetylase 11	T97903	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T98311	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P12821	ACE
T98311	DI0190	Hypertension	[ICD-11: BA00-BA04]	P12821	ACE
T47094	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P35270	SPR
T47094	DI0293	Nausea/vomiting	[ICD-11: MD90]	P35270	SPR
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
T05849	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P32239	CCKBR
T05849	DI0327	Pancreatic internal secretion disorder	[ICD-11: 5A4Y]	P32239	CCKBR
T02728	DI0207	Indeterminate colitis	[ICD-11: DD72]	P30989	NTSR1
T92828	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P24530	EDNRB
T92828	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P24530	EDNRB