7-Hydroxy-6-methyl-2H-1-benzopyran-2-one
PubChem CID: 5412913
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| Compound Synonyms | 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one, 53811-56-6, 7-hydroxy-6-methylchromen-2-one, 7-Hydroxy-6-methylcoumarin, 7-hydroxy-6-methyl-2H-chromen-2-one, 6-Methylumbelliferone, 2H-1-Benzopyran-2-one, 7-hydroxy-6-methyl-, 6-Methylumbelliferon, 6-methyl-7-hydroxycoumarin, SCHEMBL4545214, DTXSID80419939, CHEBI:173811, QWQWBHZHRMHXOC-UHFFFAOYSA-N, DB-296779, AP-383/40724344, Q63399125 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6)C))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Trachyspermum roxburghianum (Bishop's weed). 6-Methylumbelliferone is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 247.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 7-hydroxy-6-methylchromen-2-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | QWQWBHZHRMHXOC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 6-Methylumbelliferone, 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one, 7-Hydroxy-6-methylcoumarin, 7-hydroxy-6-methlcoumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H8O3/c1-6-4-7-2-3-10(12)13-9(7)5-8(6)11/h2-5,11H,1H3 |
| Smiles | CC1=CC2=C(C=C1O)OC(=O)C=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-hydroxycoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Trachyspermum Roxburghianum (Plant) Rel Props:Reference:ISBN:9788172361150