Kynurenine
PubChem CID: 846
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| Compound Synonyms | kynurenine, 343-65-7, dl-Kynurenine, 2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid, rac Kynurenine, 3-Anthraniloylalanine, 3-Anthraniloyl-DL-alanine, Alanine, 3-anthraniloyl-, (+-)-Kynurenine, (+/-)-Kynurenine, Kynurenin, CHEBI:28683, 298M20B2AU, Benzenebutanoic acid, alpha,2-diamino-gamma-oxo-, Benzenebutanoic acid, .alpha.,2-diamino-.gamma.-oxo-, alpha-2-Diamino-gamma-oxobenzenebutyric acid, Quinurenine, UNII-298M20B2AU, Alanine, 3-anthraniloyl-, DL-, a,2-Diamino-?-oxobenzenebutanoic Acid, 3-Anthraniloylalanine, DL-Kynurenine, Kynurenin, dl-Kynurenine, , EINECS 206-445-9, MFCD00025194, Spectrum_001162, KYNURENINE [MI], KYNURENINE, DL-, SpecPlus_000330, 2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid #, Spectrum2_001380, Spectrum3_000781, Spectrum4_001916, Spectrum5_000632, alpha,2-Diamino-gamma-oxobenzenebutanoic acid, DL-Kynurenine, free base, 2-Amino-4-(2-aminophenyl)-4-oxobutanoicacid, SCHEMBL20874, BSPBio_002482, KBioGR_002539, KBioSS_001642, DivK1c_006426, SPECTRUM1500879, SPBio_001340, CHEMBL1377927, BDBM31880, KBio1_001370, KBio2_001642, KBio2_004210, KBio2_006778, KBio3_001702, KYNURENINE, (+/-)-, DTXSID90861884, Alanine, 3-anthraniloyl- (8CI), CCG-38856, DL-Kynurenine, >=95.0% (NT), STL453545, AKOS015894416, CS-W015220, HY-W014504, SDCCGMLS-0066734.P001, NCGC00017339-02, NCGC00017339-03, NCGC00095648-01, NCGC00095648-02, 3039-10-9, AS-12298, FK172296, 2-Amino-3-(2-aminobenzoyl)propionic acid, DB-006353, DB-050656, NS00074151, 2-Amino-4-(2-aminophenyl)-4-oxobutyric acid, C01718, D86788, .alpha.-2-diamino-.gamma.-oxobenzenebutyric acid, SR-05000002450, SR-05000002450-1, Q32908783, Benzenebutanoic acid, alpha,2-diamino-gamma-oxo- (9CI), AD0899CA-9379-461E-BD7D-45908947C589 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCC=O)cccccc6N)))))))))N |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Kynurenine, also known as 3-anthraniloylalanine, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Kynurenine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Kynurenine can be found in a number of food items such as yellow zucchini, carrot, spinach, and broccoli, which makes kynurenine a potential biomarker for the consumption of these food products. Kynurenine is synthesized by the enzyme tryptophan dioxygenase, which is made primarily but not exclusively in the liver, and indoleamine 2,3-dioxygenase, which is made in many tissues in response to immune activation. Kynurenine and its further breakdown products carry out diverse biological functions, including dilating blood vessels during inflammation and regulating the immune response. Some cancers increase kynurenine production, which increases tumor growth . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12N2O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YGPSJZOEDVAXAB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-Anthraniloylalanine, (r)-kynurenine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN, cC(C)=O, cN |
| Compound Name | Kynurenine |
| Kingdom | Organic compounds |
| Exact Mass | 208.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.085 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 208.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) |
| Smiles | C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729