Compound ID	CDAMM00080
Common name	4-Amino-4-deoxychorismic acid
IUPAC name	(3R,4R)-4-amino-3-(1-carboxyethenoxy)cyclohexa-1,5-diene-1-carboxylic acid
Molecular formula	C₁₀H₁₁NO₅

Experimental data

Retention time	14.9
Adduct	[M+H]+
Actual mz	226.07
Theoretical mz	226.071
Error	2.6
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0996

Identifiers and class information

Inchi key	OIUJHGOLFKDBSU-YZYOREDDNA-N
Smiles	C=C(C(=O)O)OC1C=C(C=CC1N)C(=O)O
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	C00000730
FooDB ID	FDB030486
DrugBank ID
ChEBI ID	CHEBI:18198
Pubchem Compound ID	443142
PlantCyc ID	4-AMINO-4-DEOXYCHORI
UNPD ID
Coconut ID	CNP0283580
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	225.201
Computed dipole moment(dipole)	4.258
Total solvent accessible surface area (SASA)	424.495
Hydrophobic component of SASA (FOSA)	56.486
Hydrophilic component of SASA (FISA)	252.746
Pie component of the SASA (PISA)	115.263
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	712.319
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	5.75
Free energy of solvation of dipole (dip^2/V)	0.0254567
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.027091
Globularity descriptor (glob)	0.908675
Predicted polarizability in cubic angstroms (QPpolrz)	20.243
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.515
Predicted octanol/gas partition coefficient (QPlogPoct)	16.048
Predicted water/gas partition coefficient (QPlogPw)	13.663
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.84
Predicted aqueous solubility (QPlogS)	-0.983
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.799
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.671
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.636
Predicted brain/blood partition coefficient (QPlogBB)	-1.38
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.31
Predicted skin permeability, log Kp (QPlogKp)	-7.354
PM3 calculated ionization potential (IP(ev))	9.88
PM3 calculated electron affinity (EA(eV))	1.015
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.951
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	12.651
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)	132.881
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names