8-Methoxy-6,7-methylenedioxycoumarin
PubChem CID: 13704005
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| Compound Synonyms | 8-Methoxy-6,7-methylenedioxycoumarin, 6,7-methylenedioxy-8-methoxycoumarin, 81558-03-4, CHEMBL596030, CHEBI:178385, DTXSID401227750, 4-methoxy-[1,3]dioxolo[4,5-g]chromen-6-one, 4-methoxy-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one, 4-Methoxy-6H-1,3-dioxolo[4,5-g][1]benzopyran-6-one |
|---|---|
| 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 | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COccOCOc5ccc9oc=O)cc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Isolated from Artemisia vulgaris (mugwort) |
| Scaffold Graph Node Level | OC1CCC2CC3OCOC3CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-[1,3]dioxolo[4,5-g]chromen-6-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCO3 |
| Inchi Key | GDJFGAQXNUYMPM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 6,7-Methylenedioxy-8-methoxycoumarin, 8-Methoxy-6,7-methylenedioxycoumarin, 8-methoxy-6, 7-methylenedioxycoumarin, 8-methoxy-6,7-methylenedioxy coumarin |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | 8-Methoxy-6,7-methylenedioxycoumarin |
| Kingdom | Organic compounds |
| Exact Mass | 220.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 220.18 |
| 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 |
| Inchi | InChI=1S/C11H8O5/c1-13-11-9-6(2-3-8(12)16-9)4-7-10(11)15-5-14-7/h2-4H,5H2,1H3 |
| Smiles | COC1=C2C(=CC3=C1OCO3)C=CC(=O)O2 |
| 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 Artemisia Gmelini (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Gmelinii (Plant) Rel Props:Reference:ISBN:9788172362089