6-Formyl-7-methoxycoumarin
PubChem CID: 160756
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| Compound Synonyms | 6-Formyl-7-methoxycoumarin, Angelical, 4444-74-0, 7-methoxy-2-oxochromene-6-carbaldehyde, 7-methoxy-2-oxo-2H-chromene-6-carbaldehyde, 2H-1-Benzopyran-6-carboxaldehyde, 7-methoxy-2-oxo-, Crenulatin coumarin, 7-Methoxy-2-oxo-2H-1-benzopyran-6-carboxaldehyde, DTXSID60963228, 7-Methoxy-2-oxo-2H-1-benzopyran-6-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10C=O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Angelical, also known as 7-methoxy-2-oxo-2h-1-benzopyran-6-carboxaldehyde or 6-formyl-7-methoxycoumarin, belongs to coumarins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Angelical is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Angelical can be found in sweet orange, which makes angelical a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-2-oxochromene-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZYCZVLVWUCHTP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.209 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.389 |
| Synonyms | 2H-1-Benzopyran-6-carboxaldehyde, 7-methoxy-2-oxo-, 6-Formyl-7-methoxy-2H-1-benzopyran-2-one, 6-Formyl-7-methoxycoumarin, 7-Methoxy-2-oxo-2H-1-benzopyran-6-carboxaldehyde, Angelical, Crenulatin, Crenulatin?, angelical, crenulatin |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=O, cOC, coc |
| Compound Name | 6-Formyl-7-methoxycoumarin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 204.18 |
| 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 | -1.2467555333333333 |
| Inchi | InChI=1S/C11H8O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-6H,1H3 |
| Smiles | COC1=C(C=C2C=CC(=O)OC2=C1)C=O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hesperethusa Crenulata (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9788171360536 - 8. Outgoing r'ship
FOUND_INto/from Limonia Elephantum (Plant) Rel Props:Reference:ISBN:9788172360818 - 9. Outgoing r'ship
FOUND_INto/from Micromelum Pubescens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362461 - 10. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all