Ammifurin
PubChem CID: 3080647
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| Compound Synonyms | Ammifurin, 8015-48-3, 4,9-Dimethoxy-7H-furo(3,2-g)(1)benzopyran-7-one mixt. with 4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one, DTXSID20230100, 4,9-dimethoxyfuro[3,2-g]chromen-7-one, 4-methoxyfuro[3,2-g]chromen-7-one, DTXCID80152591, AKOS040750462 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | COccccc=O)oc6ccc%10cco5)))))OC.COccccc=O)oc6ccc%10cco5 |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Coumarins and derivatives |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,9-dimethoxyfuro[3,2-g]chromen-7-one, 4-methoxyfuro[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H18O9 |
| Inchi Key | GIQRBVVYHBZHIU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ammifurin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Ammifurin |
| Exact Mass | 462.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.4 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H10O5.C12H8O4/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11, 1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h3-6H,1-2H3, 2-6H,1H3 |
| Smiles | COC1=C2C=CC(=O)OC2=CC3=C1C=CO3.COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC |
| 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 Ammi Majus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279