Ethyl brevifolincarboxylate
PubChem CID: 5487248
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| Compound Synonyms | Ethyl brevifolincarboxylate, 107646-82-2, EBFC, ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate, Ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylate, ethylbrevifolin carboxylate, CHEMBL567077, DTXSID50910387, HEA64682, HY-N9862, AKOS040762900, DA-73221, CS-0204006, E88735, Cyclopenta(c)(2)benzopyran-1-carboxylic acid, 1,2,3,5-tetrahydro-7,8,9-trihydroxy-3,5-dioxo-, ethyl ester, Ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrobenzo[d]cyclopenta[b]pyran-1-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(C)CCC2C2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | CCOC=O)CCC=O)cc5ccO)cO)ccc6c=O)o%10))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Description | Ethyl brevifolincarboxylate, also known as ebfc, belongs to isocoumarins and derivatives class of compounds. Those are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Ethyl brevifolincarboxylate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ethyl brevifolincarboxylate can be found in pomegranate, which makes ethyl brevifolincarboxylate a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2C3CCCCC3C(O)OC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P52270, P60174, n.a. |
| Iupac Name | ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob | 1.0 |
| Class | Isocoumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.3 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O8 |
| Scaffold Graph Node Bond Level | O=C1CCc2c1oc(=O)c1ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSEPSLOCPQODTM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.063 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.692 |
| Synonyms | EBFC, Ethyl brevifolincarboxylate, Ethyl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid, Ethyl brevifolincarboxylic acid, ethyl brevifolincarboxylate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, c=O, cC(C)=O, cO, coc |
| Compound Name | Ethyl brevifolincarboxylate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 320.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.8170077304347827 |
| Inchi | InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3 |
| Smiles | CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Isocoumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all