8-Methoxycoumarin
PubChem CID: 520130
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| Compound Synonyms | 8-methoxycoumarin, 2445-81-0, 8-Methoxy-2H-chromen-2-one, 8-methoxychromen-2-one, 2H-1-Benzopyran-2-one,8-methoxy-, Coumarin, 8-methoxy-, 2H-1-Benzopyran-2-one, 8-methoxy-, W3OIY9A2QE, 8-Methoxy-2H-1-benzopyran-2-one, MFCD00016708, CHEMBL503184, DTXSID20334258, 8-methoxy-coumarin, UNII-W3OIY9A2QE, 8-Methoxycoumarin, AldrichCPR, SCHEMBL2635928, 8-Methoxy-2H-chromen-2-one #, DTXCID30285348, BDBM50613942, AKOS000276696, AS-61028, SY287603, DB-350925, CS-0044982, F19836, 107-113-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6oc=O)cc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | 8-methoxycoumarin, also known as 8-methoxy chromen-2-one, 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). 8-methoxycoumarin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 8-methoxycoumarin can be found in common wheat, which makes 8-methoxycoumarin a potential biomarker for the consumption of this food product. 8-methoxycoumarin is found in Herniaria glabra, Ayapana triplinervis and in species of the genus Prunus (P. mahaleb, P. pensylvanica, and P. maximowiczii) . |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | ODRDTKMYQDXVGG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 8-methoxycoumarin, 8-ome coumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 8-Methoxycoumarin |
| Exact Mass | 176.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 176.17 |
| 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 |
| Inchi | InChI=1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3 |
| Smiles | COC1=CC=CC2=C1OC(=O)C=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Floribunda (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all