6-Methoxymethyleugenin
PubChem CID: 637447
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| Compound Synonyms | 6-Methoxymethyleugenin, 5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methylchromen-4-one, 5-Hydroxy-7-methoxy-6-methoxymethyl-2-methyl-chromen-4-one, 5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methyl-4H-chromen-4-one, 4H-1-benzopyran-4-one, 5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methyl-, CHEMBL463447, CHEBI:203962 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-methoxy-6-(methoxymethyl)-2-methylchromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QVJKPZADVVATSS-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -1.171 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.638 |
| Compound Name | 6-Methoxymethyleugenin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2031611111111107 |
| Inchi | InChI=1S/C13H14O5/c1-7-4-9(14)12-11(18-7)5-10(17-3)8(6-16-2)13(12)15/h4-5,15H,6H2,1-3H3 |
| Smiles | CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)COC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aethusa Cynapium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Kochiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scirpus Kysoor (Plant) Rel Props:Source_db:npass_chem_all