6-Hydroxykynurenic acid
PubChem CID: 440752
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| Compound Synonyms | 6-Hydroxykynurenic acid, 3778-29-8, 6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid, 2-Quinolinecarboxylic acid, 4,6-dihydroxy-, 6-Hydroxykynurenate, 4,6-Dihydroxyquinaldic acid, 4,6-Dihydroxy-2-quinolinecarboxylic acid, Quinaldic acid, 4,6-dihydroxy-, 4,6-dihydroxyquinoline-2-carboxylic acid, SureCN975885, SureCN4516264, SCHEMBL975885, CHEBI:2195, DTXSID80331521, 22HF379Q3C, HY-N11978, DA-49934, 4,6-Dihydroxy-2-quinolinecarboxylic acid #, CS-0890225, C05663, C08480, Q18207933, 6-hydroxy4-oxo-1,4-dihydro-quinoline-2-carboxylic acid, 6-hydroxy-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid, 6-Oxidanyl-4-oxidanylidene-1H-quinoline-2-carboxylic acid, 1,4-Dihydro-6-hydroxy-4-oxo-2-quinolinecarboxylic acid, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | Occcccc6)c=O)cc[nH]6)C=O)O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from Ginkgo biloba (ginkgo). 4,6-Dihydroxy-2-quinolinecarboxylic acid is found in fats and oils. |
| Scaffold Graph Node Level | OC1CCNC2CCCCC12 |
| Classyfire Subclass | Quinoline carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Quinoline carboxylic acids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H7NO4 |
| Scaffold Graph Node Bond Level | O=c1cc[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQUUHDQRJWXDPY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.857 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 0.033 |
| Synonyms | 1,4-Dihydro-6-hydroxy-4-oxo-2-quinolinecarboxylic acid, 9CI, 6-Hydroxykynurenic acid, 4,6-Dihydroxy-2-quinolinecarboxylate, 1,4-dihydro-6-Hydroxy-4-oxo-2-quinolinecarboxylic acid, 9ci, 6-Hydroxykynurenate, 6-hydroxykynurenic acid, kynurenic acid,6-hydroxy |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(=O)O, cO, c[nH]c |
| Compound Name | 6-Hydroxykynurenic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 205.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.038 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 205.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0324811333333335 |
| Inchi | InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15) |
| Smiles | C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Quinoline carboxylic acids |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all