Compound ID	CDAMM00142
Common name	2-({3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene}amino)-3-methylbutanoic acid
IUPAC name	2-[[3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-methylbutanoic acid
Molecular formula	C₁₅H₂₄N₂O₇

Experimental data

Retention time	47.75
Adduct	[M+H]+
Actual mz	345.166
Theoretical mz	345.166
Error	1.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5563

Identifiers and class information

Inchi key	UHMGBNQDCNYVOQ-UHFFFAOYSA-N
Smiles	CC(C)C(C(=O)O)NC1=C(C(=NCC(=O)O)CC(C1)(CO)O)OC
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	162841791
PlantCyc ID
UNPD ID
Coconut ID	CNP0102215
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	344.364
Computed dipole moment(dipole)	5.917
Total solvent accessible surface area (SASA)	602.952
Hydrophobic component of SASA (FOSA)	320.96
Hydrophilic component of SASA (FISA)	266.064
Pie component of the SASA (PISA)	15.928
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1077.13
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	9.2
Free energy of solvation of dipole (dip^2/V)	0.0325091
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.037375
Globularity descriptor (glob)	0.842808
Predicted polarizability in cubic angstroms (QPpolrz)	30.042
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.575
Predicted octanol/gas partition coefficient (QPlogPoct)	23.951
Predicted water/gas partition coefficient (QPlogPw)	18.511
Predicted octanol/water partition coefficient (QPlogPo/w)	0.909
Predicted aqueous solubility (QPlogS)	-2.362
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.718
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.536
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.906
Predicted brain/blood partition coefficient (QPlogBB)	-2.597
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.919
Predicted skin permeability, log Kp (QPlogKp)	-5.311
PM3 calculated ionization potential (IP(ev))	8.241
PM3 calculated electron affinity (EA(eV))	0.043
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.993
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	24.321
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)	163.139
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names