Chelidonic acid
PubChem CID: 7431
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| Compound Synonyms | Chelidonic acid, 99-32-1, 4-OXO-4H-PYRAN-2,6-DICARBOXYLIC ACID, Jervaic acid, Jervasic acid, Jerva acid, 4-oxopyran-2,6-dicarboxylic acid, Compound XI*, 4H-Pyran-2,6-dicarboxylic acid, 4-oxo-, 2,6-Dicarboxyl-4-pyrone, NSC 3979, Compound XI* (Cherry and Hageman), 4-Oxo-1,4-pyran-2,6-dicarboxylic acid, gamma-Pyrone-2,6-dicarboxylic acid, EINECS 202-749-0, UNII-T33U4W5K6O, MFCD00006577, BRN 0163607, T33U4W5K6O, AI3-19253, NSC-3979, .gamma.-Pyrone-2,6-dicarboxylic acid, DTXSID30243928, NSC3979, 5-18-08-00646 (Beilstein Handbook Reference), C7H4O6, chelidonsaure, 4-Oxo-4H-pyran-2,6-dicarboxylicacid, Chelidonic acid, 98%, 2,6-dicarboxy-4-pyrone, Chelidonic acid (Standard), 4H-Pyran-2, 4-oxo-, TimTec1_001281, SCHEMBL70569, CHELIDONIC ACID [MI], 4-Oxo-1,6-dicarboxylic acid, WLN: T6O DVJ BVQ FVQ, CHEBI:3586, Chelidonic acid (not validated), PBAYDYUZOSNJGU-UHFFFAOYSA-, DTXCID60166419, HMS1537K05, HMS3886K12, 4-oxo-pyran-2,6-dicarboxylic acid, HY-W041489R, Chelidonic acid, analytical standard, BBL037230, c0955, s5579, STK735535, AKOS003368630, CCG-266462, CS-W022229, DS-1596, FC34329, HY-W041489, NCGC00174597-01, BP-12076, SY031174, DB-032002, NS00041234, EN300-82795, C08476, 4-Oxo-4H-pyran-2 pound not6-dicarboxylic acid, AR-360/40172582, Q908483, Chelidonic acid, purum, anhydrous, >=98.0% (T), Z1238543360, 202-749-0, HLD, InChI=1/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | OC=O)coccc=O)c6)))C=O)O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Pyrans |
| Description | Chelidonic acid, also known as 4-oxo-4h-pyran-2,6-dicarboxylic acid or chelidonate, belongs to pyranones and derivatives class of compounds. Those are compounds containing a pyran ring which bears a ketone. Chelidonic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Chelidonic acid can be found in corn, which makes chelidonic acid a potential biomarker for the consumption of this food product. Chelidonic acid is a heterocyclic organic acid with a pyran skeleton . |
| Scaffold Graph Node Level | OC1CCOCC1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-oxopyran-2,6-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H4O6 |
| Scaffold Graph Node Bond Level | O=c1ccocc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBAYDYUZOSNJGU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.122 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.254 |
| Synonyms | chelidonic acid, chelidonic-acid |
| Esol Class | Very soluble |
| Functional Groups | c=O, cC(=O)O, coc |
| Compound Name | Chelidonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.001 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.001 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 184.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.8124229384615389 |
| Inchi | InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12) |
| Smiles | C1=C(OC(=CC1=O)C(=O)O)C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Colchicum Autumnale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Convallaria Majalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 7. Outgoing r'ship
FOUND_INto/from Dactylis Glomerata (Plant) Rel Props:Reference:ISBN:9788172360481 - 8. Outgoing r'ship
FOUND_INto/from Drimia Maritima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 9. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Reference:ISBN:9788172362140 - 10. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Reference:ISBN:9770972795006 - 11. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all