Brevifolincarboxylic acid
PubChem CID: 9838995
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| Compound Synonyms | Brevifolincarboxylic acid, 18490-95-4, BREVIFOLINCARBOXYLICACID, 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid, Brevifolin carboxylic acid, 7,8,9-Trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylic acid, Brevifolincarboxylic acid?, SCHEMBL1499932, CHEMBL5278759, HY-N4095R, JFJWMFPFMLRLMI-UHFFFAOYSA-, CHEBI:228853, HY-N4095, Brevifolincarboxylic acid (Standard), AKOS030631734, DA-71729, FB145213, MS-24170, CS-0032101, F21509, 7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylic acid, InChI=1/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(C)CCC2C2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | OC=O)CCC=O)cc5ccO)cO)ccc6c=O)o%10))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Description | Brevifolincarboxylic acid belongs to isocoumarins and derivatives class of compounds. Those are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Brevifolincarboxylic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Brevifolincarboxylic acid can be found in pomegranate, which makes brevifolincarboxylic acid a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2C3CCCCC3C(O)OC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8O8 |
| Scaffold Graph Node Bond Level | O=C1CCc2c1oc(=O)c1ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFJWMFPFMLRLMI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.283 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.331 |
| Synonyms | 1,2,3,5-Tetrahydro-7,8,9-trihydroxy-3,5-dioxocyclopenta[c][2]benzopyran-1-carboxylic acid, 9CI, brevifolin carboxylic acid, brevifolin-carboxylic-acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, c=O, cC(C)=O, cO, coc |
| Compound Name | Brevifolincarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.022 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 292.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.3710147523809524 |
| Inchi | InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19) |
| Smiles | C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erodium Cicutarium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11837680 - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Maculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lagerstroemia Speciosa (Plant) Rel Props:Reference:ISBN:9788172362461 - 6. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Terminalia Catappa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279