4,6,7-Trimethoxy-5-methylcoumarin
PubChem CID: 54025699
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| Compound Synonyms | 4,6,7-Trimethoxy-5-methylcoumarin, 62615-63-8, 4,6,7-Trimethoxy-5-methyl-2H-chromen-2-one, 4,6,7-trimethoxy-5-methylchromen-2-one, MCA61563, AKOS022184652, FS-8901, CS-0149052 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| 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%10OC)))C)))OC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6,7-trimethoxy-5-methylchromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | LCAADQKZOBZHRD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4,6,7-trimethoxy-5-methyl-chromen-2-one, 4,6,7-trimethoxy-5-methylcoumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 4,6,7-Trimethoxy-5-methylcoumarin |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| 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/C13H14O5/c1-7-12-8(15-2)6-11(14)18-9(12)5-10(16-3)13(7)17-4/h5-6H,1-4H3 |
| Smiles | CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2OC |
| 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 Leonotis Nepetifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279