Compound ID	CDAMM00129
Common name	4-amino-2-hydroxy-4-[(1-hydroxy-1-{2-oxobicyclo[4.1.0]hept-3-en-1-yl}propan-2-yl)carbamoyl]butanoic acid
IUPAC name	4-amino-2-hydroxy-5-[[1-hydroxy-1-(2-oxo-1-bicyclo[4.1.0]hept-3-enyl)propan-2-yl]amino]-5-oxopentanoic acid
Molecular formula	C₁₅H₂₂N₂O₆

Experimental data

Retention time	41
Adduct	[M+H]+
Actual mz	327.155
Theoretical mz	327.155
Error	1.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.186

Identifiers and class information

Inchi key	SYGQXRLXOOXDRP-UHFFFAOYSA-N
Smiles	CC(C(C12CC1CC=CC2=O)O)NC(=O)C(CC(C(=O)O)O)N
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	56773919
PlantCyc ID
UNPD ID
Coconut ID	CNP0349029
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	10
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	326.349
Computed dipole moment(dipole)	5.62
Total solvent accessible surface area (SASA)	565.435
Hydrophobic component of SASA (FOSA)	234.394
Hydrophilic component of SASA (FISA)	256.87
Pie component of the SASA (PISA)	74.171
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1015.34
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	9.9
Free energy of solvation of dipole (dip^2/V)	0.0311038
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0391505
Globularity descriptor (glob)	0.864022
Predicted polarizability in cubic angstroms (QPpolrz)	28.767
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.166
Predicted octanol/gas partition coefficient (QPlogPoct)	22.545
Predicted water/gas partition coefficient (QPlogPw)	19.43
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.867
Predicted aqueous solubility (QPlogS)	-0.921
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.337
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.63
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.691
Predicted brain/blood partition coefficient (QPlogBB)	-1.935
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.977
Predicted skin permeability, log Kp (QPlogKp)	-7.095
PM3 calculated ionization potential (IP(ev))	9.53
PM3 calculated electron affinity (EA(eV))	0.418
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-1.216
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	1.286
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	16.617
Van der Waals surface area (PSA)	168.716
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names